An official website of the United States government

CID 29935831

PubChem CID
29935831
Structure
CID 29935831_small.png
Molecular Formula
Status
Non-live
Molecular Weight
202.32 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29935831.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methyl-5-[(1R)-1-phenylethyl]thiophene

2.1.2 InChI

InChI=1S/C13H14S/c1-10-8-9-13(14-10)11(2)12-6-4-3-5-7-12/h3-9,11H,1-2H3/t11-/m1/s1

2.1.3 InChIKey

COKXHQZECAFVPL-LLVKDONJSA-N

2.1.4 SMILES

CC1=CC=C(S1)[C@H](C)C2=CC=CC=C2

2.2 Molecular Formula

C13H14S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
202.32 g/mol
Property Name
XLogP3-AA
Property Value
4.3
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
202.08162162 g/mol
Property Name
Monoisotopic Mass
Property Value
202.08162162 g/mol
Property Name
Topological Polar Surface Area
Property Value
28.2 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
172
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS