2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetic acid

C17H17ClO2S — CID 15612089

IUPAC2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CCCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H17ClO2S/c18-15-7-9-16(10-8-15)21-11-1-2-13-3-5-14(6-4-13)12-17(19)20/h3-10H,1-2,11-12H2,(H,19,20)
InChIKeyVUTWTMMUNSJWHL-UHFFFAOYSA-N
MW320.84 g/mol
LogP4.69
Rot. Bonds7

About 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetic acid

2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetic acid (PubChem CID 15612089) has the molecular formula C17H17ClO2S and a molecular weight of 320.84 g/mol. Its IUPAC name is 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetic acid
PubChem CID15612089
Molecular FormulaC17H17ClO2S
Molecular Weight320.84 g/mol
Exact Mass320.06
IUPAC Name2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CCCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H17ClO2S/c18-15-7-9-16(10-8-15)21-11-1-2-13-3-5-14(6-4-13)12-17(19)20/h3-10H,1-2,11-12H2,(H,19,20)
InChIKeyVUTWTMMUNSJWHL-UHFFFAOYSA-N
XLogP4.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3''-Ethylsulfanyl-biphenyl-4-yl)-propionic acid
CID 9817355
4-[4-(Tert-butyl)phenyl]-2-[(4-chlorophenyl)sulfanyl]-4-oxobutanoic acid
CID 4251978
4-(((4-Chlorophenyl)thio)methyl)benzoic acid
CID 366613
2-Phenyl-2-(phenylsulfanyl)acetic acid
CID 239605
2-((4-Chlorophenyl)sulfanyl)-4-(4-cyclohexylphenyl)-4-oxobutanoic acid
CID 3969372
7-(4-Chlorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid
CID 13771292
6-chloro-3,4-dihydro-2H-1-benzothiopyran-4-carboxylic acid
CID 13953802
Benzenebutanoic acid, gamma-((4-chlorophenyl)thio)-2,4,6-trimethyl-
CID 216039
3-(4-Chlorophenyl)-2-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 10520758
3-[4-(4-Chlorophenyl)sulfanyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid
CID 11165788
3-[2-(4-Chlorophenyl)sulfanylcarbonyl-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid
CID 2804100
4-(3-((4-Chlorophenyl)sulfonyl)propyl)benzeneacetic acid
CID 15612083

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetic acid (CID 15612089) is 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetic acid is O=C(O)Cc1ccc(CCCSc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetic acid?
The InChIKey is VUTWTMMUNSJWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2S/c18-15-7-9-16(10-8-15)21-11-1-2-13-3-5-14(6-4-13)12-17(19)20/h3-10H,1-2,11-12H2,(H,19,20).
What are the key properties of 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetic acid?
2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetic acid has a molecular weight of 320.84 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetic acid is sourced from PubChem (CID 15612089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).