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

C16H16O2S — CID 86215100

IUPAC2-[(2-methylphenyl)-methylsulfanylmethyl]benzoic acid
SMILESCSC(c1ccccc1C)c1ccccc1C(=O)O
InChIInChI=1S/C16H16O2S/c1-11-7-3-4-8-12(11)15(19-2)13-9-5-6-10-14(13)16(17)18/h3-10,15H,1-2H3,(H,17,18)
InChIKeyVYGXCCVMZHUIRY-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.15
Rot. Bonds4

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

2-[(2-methylphenyl)-methylsulfanylmethyl]benzoic acid (PubChem CID 86215100) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-[(2-methylphenyl)-methylsulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-methylphenyl)-methylsulfanylmethyl]benzoic acid
PubChem CID86215100
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name2-[(2-methylphenyl)-methylsulfanylmethyl]benzoic acid
SMILESCSC(c1ccccc1C)c1ccccc1C(=O)O
InChIInChI=1S/C16H16O2S/c1-11-7-3-4-8-12(11)15(19-2)13-9-5-6-10-14(13)16(17)18/h3-10,15H,1-2H3,(H,17,18)
InChIKeyVYGXCCVMZHUIRY-UHFFFAOYSA-N
XLogP4.15
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 ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[methoxy(methylsulfanyl)methyl]benzoic acid
CID 66599925
bis(2-methylbenzoic acid);hydrate
CID 69398343
iron;2-methylbenzoic acid
CID 174483135
2-(1-hydroxy-2-methylsulfanylethyl)benzoic acid
CID 115027921
2-methylbenzoic acid;propan-2-one;1,2-xylene
CID 68779004
phthalic acid;hydrobromide
CID 71236392
2-(1-hydroxy-2-methylpropyl)benzoic acid
CID 83388039
2-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 103258145
1-methyl-2-[[(2-methylphenyl)-phenylmethyl]sulfanyl-phenylmethyl]benzene
CID 141458564
acetic acid;(2-methylphenyl)methanediol
CID 71361235
2-[hydroxy(methoxy)methyl]benzoic acid
CID 90208008
2-(1-tert-butylsulfanylethyl)benzoic acid
CID 175442834

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)-methylsulfanylmethyl]benzoic acid?
The IUPAC name of 2-[(2-methylphenyl)-methylsulfanylmethyl]benzoic acid (CID 86215100) is 2-[(2-methylphenyl)-methylsulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[(2-methylphenyl)-methylsulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[(2-methylphenyl)-methylsulfanylmethyl]benzoic acid is CSC(c1ccccc1C)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(2-methylphenyl)-methylsulfanylmethyl]benzoic acid?
The InChIKey is VYGXCCVMZHUIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-11-7-3-4-8-12(11)15(19-2)13-9-5-6-10-14(13)16(17)18/h3-10,15H,1-2H3,(H,17,18).
What are the key properties of 2-[(2-methylphenyl)-methylsulfanylmethyl]benzoic acid?
2-[(2-methylphenyl)-methylsulfanylmethyl]benzoic acid has a molecular weight of 272.37 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)-methylsulfanylmethyl]benzoic acid is sourced from PubChem (CID 86215100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).