2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid

C16H16O2S — CID 62769683

IUPAC2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid
SMILESCc1cccc(CSCc2ccccc2C(=O)O)c1
InChIInChI=1S/C16H16O2S/c1-12-5-4-6-13(9-12)10-19-11-14-7-2-3-8-15(14)16(17)18/h2-9H,10-11H2,1H3,(H,17,18)
InChIKeyQDZQVFLVPVSFIF-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.13
Rot. Bonds5

About 2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid

2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid (PubChem CID 62769683) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid
PubChem CID62769683
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid
SMILESCc1cccc(CSCc2ccccc2C(=O)O)c1
InChIInChI=1S/C16H16O2S/c1-12-5-4-6-13(9-12)10-19-11-14-7-2-3-8-15(14)16(17)18/h2-9H,10-11H2,1H3,(H,17,18)
InChIKeyQDZQVFLVPVSFIF-UHFFFAOYSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-methylphenyl)methylsulfanylmethyl]pyridine-2-carboxylic acid
CID 63098284
2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzoic acid
CID 115923659
2-amino-3-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 115547600
2-(ethylsulfanylmethyl)benzoic acid
CID 12757760
2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177923
1-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 62766577
3-methyl-2-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 107112680
2-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]benzoic acid
CID 9326313
2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177981
2-[(3-methylphenyl)sulfinylmethyl]benzoic acid
CID 61303781
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]benzoic acid
CID 82178409
3-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid
CID 55112831

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid (CID 62769683) is 2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid is Cc1cccc(CSCc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid?
The InChIKey is QDZQVFLVPVSFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-12-5-4-6-13(9-12)10-19-11-14-7-2-3-8-15(14)16(17)18/h2-9H,10-11H2,1H3,(H,17,18).
What are the key properties of 2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid?
2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid has a molecular weight of 272.37 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid is sourced from PubChem (CID 62769683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).