3-methyl-2-[(3-methylphenyl)methylsulfanyl]benzoic acid

C16H16O2S — CID 107112680

IUPAC3-methyl-2-[(3-methylphenyl)methylsulfanyl]benzoic acid
SMILESCc1cccc(CSc2c(C)cccc2C(=O)O)c1
InChIInChI=1S/C16H16O2S/c1-11-5-3-7-13(9-11)10-19-15-12(2)6-4-8-14(15)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyFIDNIVOPDVLEDO-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.29
Rot. Bonds4

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

3-methyl-2-[(3-methylphenyl)methylsulfanyl]benzoic acid (PubChem CID 107112680) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-methyl-2-[(3-methylphenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[(3-methylphenyl)methylsulfanyl]benzoic acid
PubChem CID107112680
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name3-methyl-2-[(3-methylphenyl)methylsulfanyl]benzoic acid
SMILESCc1cccc(CSc2c(C)cccc2C(=O)O)c1
InChIInChI=1S/C16H16O2S/c1-11-5-3-7-13(9-11)10-19-15-12(2)6-4-8-14(15)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyFIDNIVOPDVLEDO-UHFFFAOYSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 115547600
3,5-difluoro-4-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 63537880
2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 113371633
2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid
CID 62769683
[3-methyl-2-[(3-methylphenyl)methylsulfanyl]phenyl]methanamine
CID 107111298
1-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 62766577
(2-methylphenyl)-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4997936
2-(2-methoxyethylsulfanyl)-3-methylbenzoic acid
CID 107112661
3-methyl-2-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 107112693
1-[2-[(3-methylphenyl)methylsulfanyl]phenyl]propan-1-one
CID 112677690
2-fluoro-5-[(3-methylphenyl)sulfanylmethyl]benzoic acid
CID 114012294
3-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid
CID 55112831

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-methylphenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 3-methyl-2-[(3-methylphenyl)methylsulfanyl]benzoic acid (CID 107112680) is 3-methyl-2-[(3-methylphenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 3-methyl-2-[(3-methylphenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 3-methyl-2-[(3-methylphenyl)methylsulfanyl]benzoic acid is Cc1cccc(CSc2c(C)cccc2C(=O)O)c1.
What is the InChIKey of 3-methyl-2-[(3-methylphenyl)methylsulfanyl]benzoic acid?
The InChIKey is FIDNIVOPDVLEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-11-5-3-7-13(9-11)10-19-15-12(2)6-4-8-14(15)16(17)18/h3-9H,10H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-2-[(3-methylphenyl)methylsulfanyl]benzoic acid?
3-methyl-2-[(3-methylphenyl)methylsulfanyl]benzoic acid has a molecular weight of 272.37 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-methylphenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 107112680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).