2-(3,5-dimethoxyphenyl)sulfanyl-4-methylbenzoic acid

C16H16O4S — CID 142031405

IUPAC2-(3,5-dimethoxyphenyl)sulfanyl-4-methylbenzoic acid
SMILESCOc1cc(OC)cc(Sc2cc(C)ccc2C(=O)O)c1
InChIInChI=1S/C16H16O4S/c1-10-4-5-14(16(17)18)15(6-10)21-13-8-11(19-2)7-12(9-13)20-3/h4-9H,1-3H3,(H,17,18)
InChIKeyBBRYPMJKWQSLML-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.86
Rot. Bonds5

About 2-(3,5-dimethoxyphenyl)sulfanyl-4-methylbenzoic acid

2-(3,5-dimethoxyphenyl)sulfanyl-4-methylbenzoic acid (PubChem CID 142031405) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)sulfanyl-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)sulfanyl-4-methylbenzoic acid
PubChem CID142031405
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name2-(3,5-dimethoxyphenyl)sulfanyl-4-methylbenzoic acid
SMILESCOc1cc(OC)cc(Sc2cc(C)ccc2C(=O)O)c1
InChIInChI=1S/C16H16O4S/c1-10-4-5-14(16(17)18)15(6-10)21-13-8-11(19-2)7-12(9-13)20-3/h4-9H,1-3H3,(H,17,18)
InChIKeyBBRYPMJKWQSLML-UHFFFAOYSA-N
XLogP3.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromophenyl)sulfanyl-4-methylbenzoic acid
CID 55119725
2-(3-fluorophenyl)sulfanyl-4-methoxybenzoic acid
CID 81309333
2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid
CID 81308961
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methoxybenzoic acid
CID 81301525
2-(4-methoxyphenoxy)-4-methylbenzoic acid
CID 55107428
2-(3-methoxyphenyl)sulfanyl-4-methylbenzenecarboximidamide
CID 62306987
2-(4-methoxybenzoyl)-4-methylbenzoic acid
CID 69212990
2-(2-amino-4-carboxyphenyl)sulfanyl-4-methylbenzoic acid
CID 118368452
4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid
CID 62701448
4-methoxy-2-(2-methoxyphenyl)sulfanylbenzoic acid
CID 81309619
4-methoxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzoic acid
CID 81309184
2-(2-bromophenyl)sulfanyl-4-methoxybenzoic acid
CID 81308598

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)sulfanyl-4-methylbenzoic acid?
The IUPAC name of 2-(3,5-dimethoxyphenyl)sulfanyl-4-methylbenzoic acid (CID 142031405) is 2-(3,5-dimethoxyphenyl)sulfanyl-4-methylbenzoic acid.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)sulfanyl-4-methylbenzoic acid?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)sulfanyl-4-methylbenzoic acid is COc1cc(OC)cc(Sc2cc(C)ccc2C(=O)O)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)sulfanyl-4-methylbenzoic acid?
The InChIKey is BBRYPMJKWQSLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-10-4-5-14(16(17)18)15(6-10)21-13-8-11(19-2)7-12(9-13)20-3/h4-9H,1-3H3,(H,17,18).
What are the key properties of 2-(3,5-dimethoxyphenyl)sulfanyl-4-methylbenzoic acid?
2-(3,5-dimethoxyphenyl)sulfanyl-4-methylbenzoic acid has a molecular weight of 304.37 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)sulfanyl-4-methylbenzoic acid is sourced from PubChem (CID 142031405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).