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4-(Aminomethoxymethylphosphanyl)butane-1-thiol

PubChem CID
129172584
Structure
4-(Aminomethoxymethylphosphanyl)butane-1-thiol_small.png
Molecular Formula
Synonyms
SCHEMBL18902635
Molecular Weight
181.24 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2017-08-04
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-(Aminomethoxymethylphosphanyl)butane-1-thiol.png

1.2 3D Status

Conformer generation failed at generation step

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(aminomethoxymethylphosphanyl)butane-1-thiol
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C6H16NOPS/c7-5-8-6-9-3-1-2-4-10/h9-10H,1-7H2
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

DZBUWGMAFRAPAG-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C(CCS)CPCOCN
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C6H16NOPS
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
181.24 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
0
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
181.06902231 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
181.06902231 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
36.3Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
10
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
65.7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
0
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 2016.09.28)

5 Patents

5.1 Depositor-Supplied Patent Identifiers

6 Information Sources

CONTENTS