2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid

C15H13ClO2S — CID 82177923

IUPAC2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccccc1CSCc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClO2S/c16-13-7-5-11(6-8-13)9-19-10-12-3-1-2-4-14(12)15(17)18/h1-8H,9-10H2,(H,17,18)
InChIKeyBDYJBJYGXNKCCU-UHFFFAOYSA-N
MW292.79 g/mol
LogP4.47
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid

2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid (PubChem CID 82177923) has the molecular formula C15H13ClO2S and a molecular weight of 292.79 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid
PubChem CID82177923
Molecular FormulaC15H13ClO2S
Molecular Weight292.79 g/mol
Exact Mass292.03
IUPAC Name2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccccc1CSCc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClO2S/c16-13-7-5-11(6-8-13)9-19-10-12-3-1-2-4-14(12)15(17)18/h1-8H,9-10H2,(H,17,18)
InChIKeyBDYJBJYGXNKCCU-UHFFFAOYSA-N
XLogP4.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]acetic acid
CID 114790026
2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177981
1,4-dichlorobenzene;phthalic acid
CID 146444395
2-(ethylsulfanylmethyl)benzoic acid
CID 12757760
2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid
CID 62769683
2-[(2-amino-2-oxoethyl)sulfanylmethyl]benzoic acid
CID 82177510
2-[(4-chlorophenyl)methylsulfanylmethyl]aniline
CID 115597560
2-[(3,5-dichlorophenyl)sulfanylmethyl]benzoic acid
CID 20993468
2-[(2-cyanophenyl)methylsulfanylmethyl]benzoic acid
CID 82178025
2-(benzylsulfanylmethyl)-4-fluorobenzoic acid
CID 114014735
2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid
CID 61319450
2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid
CID 43415527

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid (CID 82177923) is 2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid is O=C(O)c1ccccc1CSCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid?
The InChIKey is BDYJBJYGXNKCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO2S/c16-13-7-5-11(6-8-13)9-19-10-12-3-1-2-4-14(12)15(17)18/h1-8H,9-10H2,(H,17,18).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid?
2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid has a molecular weight of 292.79 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid is sourced from PubChem (CID 82177923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).