2-[(2-chlorophenyl)methylsulfanyl]hexanoic acid

C13H17ClO2S — CID 103287989

IUPAC2-[(2-chlorophenyl)methylsulfanyl]hexanoic acid
SMILESCCCCC(SCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C13H17ClO2S/c1-2-3-8-12(13(15)16)17-9-10-6-4-5-7-11(10)14/h4-7,12H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyKDTBVXJHCZRWRL-UHFFFAOYSA-N
MW272.80 g/mol
LogP4.22
Rot. Bonds7

About 2-[(2-chlorophenyl)methylsulfanyl]hexanoic acid

2-[(2-chlorophenyl)methylsulfanyl]hexanoic acid (PubChem CID 103287989) has the molecular formula C13H17ClO2S and a molecular weight of 272.80 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]hexanoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]hexanoic acid
PubChem CID103287989
Molecular FormulaC13H17ClO2S
Molecular Weight272.80 g/mol
Exact Mass272.06
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]hexanoic acid
SMILESCCCCC(SCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C13H17ClO2S/c1-2-3-8-12(13(15)16)17-9-10-6-4-5-7-11(10)14/h4-7,12H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyKDTBVXJHCZRWRL-UHFFFAOYSA-N
XLogP4.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-chlorophenyl)methylsulfanyl]-2-fluoroacetic acid
CID 103288030
2-[(2-chlorophenyl)methyl]octanoic acid
CID 60793381
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]butanoic acid
CID 105352845
2-[(2-chlorophenyl)methylsulfanyl]-2-cyclopropylacetic acid
CID 103288004
(2R)-2-(2-anilino-2-oxoethyl)sulfanylhexanoic acid
CID 2219605
2-[(2-chlorophenyl)methylsulfanyl]-N'-hydroxybutanimidamide
CID 103288540
tributyl-[(2-chlorophenyl)methyl]phosphanium chloride
CID 21388934
2-phenylsulfanylheptanoic acid
CID 57359587
methyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate
CID 78842701
1-chloro-2-(2-chlorohexyl)benzene
CID 63519497
3-amino-2-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 64695857
2-phenylsulfanyltetradecanoic acid
CID 15555175

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]hexanoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]hexanoic acid (CID 103287989) is 2-[(2-chlorophenyl)methylsulfanyl]hexanoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]hexanoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]hexanoic acid is CCCCC(SCc1ccccc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]hexanoic acid?
The InChIKey is KDTBVXJHCZRWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2S/c1-2-3-8-12(13(15)16)17-9-10-6-4-5-7-11(10)14/h4-7,12H,2-3,8-9H2,1H3,(H,15,16).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]hexanoic acid?
2-[(2-chlorophenyl)methylsulfanyl]hexanoic acid has a molecular weight of 272.80 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]hexanoic acid is sourced from PubChem (CID 103287989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).