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2,5-Dimethyl-3-phenyl-1,4-thiazepane 1-oxide

PubChem CID
66233760
Structure
2,5-Dimethyl-3-phenyl-1,4-thiazepane 1-oxide_small.png
2,5-Dimethyl-3-phenyl-1,4-thiazepane 1-oxide_3D_Structure.png
Molecular Formula
Synonyms
AKOS015577421
Molecular Weight
237.36 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2012-10-24
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2,5-Dimethyl-3-phenyl-1,4-thiazepane 1-oxide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,5-dimethyl-3-phenyl-1,4-thiazepane 1-oxide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C13H19NOS/c1-10-8-9-16(15)11(2)13(14-10)12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

YZDPAJBSSRCPPJ-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC1CCS(=O)C(C(N1)C2=CC=CC=C2)C
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C13H19NOS
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
237.36 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
237.11873540 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
237.11873540 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
48.3Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
250
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
4
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2012.05.21)

5 Chemical Vendors

6 Information Sources

CONTENTS