2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid

C15H13ClO2S — CID 113371633

IUPAC2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid
SMILESCc1cccc(CSc2ccc(Cl)c(C(=O)O)c2)c1
InChIInChI=1S/C15H13ClO2S/c1-10-3-2-4-11(7-10)9-19-12-5-6-14(16)13(8-12)15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyDWYDROAIRYYUPH-UHFFFAOYSA-N
MW292.79 g/mol
LogP4.64
Rot. Bonds4

About 2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid

2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid (PubChem CID 113371633) has the molecular formula C15H13ClO2S and a molecular weight of 292.79 g/mol. Its IUPAC name is 2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid
PubChem CID113371633
Molecular FormulaC15H13ClO2S
Molecular Weight292.79 g/mol
Exact Mass292.03
IUPAC Name2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid
SMILESCc1cccc(CSc2ccc(Cl)c(C(=O)O)c2)c1
InChIInChI=1S/C15H13ClO2S/c1-10-3-2-4-11(7-10)9-19-12-5-6-14(16)13(8-12)15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyDWYDROAIRYYUPH-UHFFFAOYSA-N
XLogP4.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 107112680
2-fluoro-5-[(3-methylphenyl)sulfanylmethyl]benzoic acid
CID 114012294
2-chloro-5-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113371628
2-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile
CID 62947000
2-amino-3-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 115547600
2-chloro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic acid
CID 113371620
2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid
CID 62769683
1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]ethanone
CID 83120077
2-chloro-5-[(2-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113371599
3,5-difluoro-4-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 63537880
5-[(5-bromofuran-2-yl)methylsulfanyl]-2-chlorobenzoic acid
CID 113371607
2-chloro-5-[(3-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 107114002

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid (CID 113371633) is 2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid is Cc1cccc(CSc2ccc(Cl)c(C(=O)O)c2)c1.
What is the InChIKey of 2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid?
The InChIKey is DWYDROAIRYYUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO2S/c1-10-3-2-4-11(7-10)9-19-12-5-6-14(16)13(8-12)15(17)18/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid?
2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid has a molecular weight of 292.79 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 113371633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).