2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid

C16H16O4S — CID 2817401

IUPAC2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid
SMILESCOc1ccc(CSc2ccccc2C(=O)O)cc1OC
InChIInChI=1S/C16H16O4S/c1-19-13-8-7-11(9-14(13)20-2)10-21-15-6-4-3-5-12(15)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyRQUBUEMFKMAJOG-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.69
Rot. Bonds6

About 2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid

2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid (PubChem CID 2817401) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid
PubChem CID2817401
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid
SMILESCOc1ccc(CSc2ccccc2C(=O)O)cc1OC
InChIInChI=1S/C16H16O4S/c1-19-13-8-7-11(9-14(13)20-2)10-21-15-6-4-3-5-12(15)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyRQUBUEMFKMAJOG-UHFFFAOYSA-N
XLogP3.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
2-benzylsulfanyl-N-[1-(3,4-dimethoxyphenyl)propyl]benzamide
CID 132666695
4-[(2,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzoic acid
CID 106794231
2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 106794194
N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylbenzamide
CID 92532211
2-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-methylaniline
CID 79146474
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
CID 785993
4-[(3,4-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79140243
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
2-[[3-[2-[2-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid
CID 66865380
3-(3,4-dimethoxyphenyl)-2-phenylpropanehydrazide
CID 12722073
2-methoxy-4-(pyridin-4-ylsulfanylmethyl)benzoic acid
CID 106794298

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid (CID 2817401) is 2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid is COc1ccc(CSc2ccccc2C(=O)O)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid?
The InChIKey is RQUBUEMFKMAJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-19-13-8-7-11(9-14(13)20-2)10-21-15-6-4-3-5-12(15)16(17)18/h3-9H,10H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid?
2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid has a molecular weight of 304.37 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 2817401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).