2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid

C15H14O3S — CID 13154004

IUPAC2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
SMILESCOc1cccc(SCc2ccccc2C(=O)O)c1
InChIInChI=1S/C15H14O3S/c1-18-12-6-4-7-13(9-12)19-10-11-5-2-3-8-14(11)15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKeyGRYWLVLRIAGPOJ-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.69
Rot. Bonds5

About 2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid

2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid (PubChem CID 13154004) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
PubChem CID13154004
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
SMILESCOc1cccc(SCc2ccccc2C(=O)O)c1
InChIInChI=1S/C15H14O3S/c1-18-12-6-4-7-13(9-12)19-10-11-5-2-3-8-14(11)15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKeyGRYWLVLRIAGPOJ-UHFFFAOYSA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-methoxyphenyl)sulfanylmethyl]benzohydrazide
CID 63580788
4-fluoro-2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 107908839
2-(naphthalen-2-ylsulfanylmethyl)benzoic acid
CID 22683037
2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 106794194
methyl 2-amino-6-[(3-methoxyphenyl)sulfanylmethyl]benzoate
CID 104825676
2-methoxy-1-[(3-methoxyphenyl)sulfanylmethyl]-3-methylbenzene
CID 129214517
2-[[3-[2-[2-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid
CID 66865380
2-[(3,5-dichlorophenyl)sulfanylmethyl]benzoic acid
CID 20993468
2-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid
CID 54911360
2-[[3-[2-[(2,6-dimethylphenyl)methoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid
CID 66865368
3-(3-methoxyphenyl)sulfanyl-2-methylpropanoic acid
CID 43538137
2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid
CID 43415527

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid (CID 13154004) is 2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid is COc1cccc(SCc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid?
The InChIKey is GRYWLVLRIAGPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c1-18-12-6-4-7-13(9-12)19-10-11-5-2-3-8-14(11)15(16)17/h2-9H,10H2,1H3,(H,16,17).
What are the key properties of 2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid?
2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid has a molecular weight of 274.34 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 13154004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).