3-cyano-2-methoxy-6-(phenylsulfanylmethyl)benzoic acid

C16H13NO3S — CID 129083854

IUPAC3-cyano-2-methoxy-6-(phenylsulfanylmethyl)benzoic acid
SMILESCOc1c(C#N)ccc(CSc2ccccc2)c1C(=O)O
InChIInChI=1S/C16H13NO3S/c1-20-15-11(9-17)7-8-12(14(15)16(18)19)10-21-13-5-3-2-4-6-13/h2-8H,10H2,1H3,(H,18,19)
InChIKeySGNAHQJFFAGHLF-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.56
Rot. Bonds5

About 3-cyano-2-methoxy-6-(phenylsulfanylmethyl)benzoic acid

3-cyano-2-methoxy-6-(phenylsulfanylmethyl)benzoic acid (PubChem CID 129083854) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-cyano-2-methoxy-6-(phenylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name3-cyano-2-methoxy-6-(phenylsulfanylmethyl)benzoic acid
PubChem CID129083854
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name3-cyano-2-methoxy-6-(phenylsulfanylmethyl)benzoic acid
SMILESCOc1c(C#N)ccc(CSc2ccccc2)c1C(=O)O
InChIInChI=1S/C16H13NO3S/c1-20-15-11(9-17)7-8-12(14(15)16(18)19)10-21-13-5-3-2-4-6-13/h2-8H,10H2,1H3,(H,18,19)
InChIKeySGNAHQJFFAGHLF-UHFFFAOYSA-N
XLogP3.56
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-methoxy-6-(phenylsulfanylmethyl)benzoic acid?
The IUPAC name of 3-cyano-2-methoxy-6-(phenylsulfanylmethyl)benzoic acid (CID 129083854) is 3-cyano-2-methoxy-6-(phenylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 3-cyano-2-methoxy-6-(phenylsulfanylmethyl)benzoic acid?
The canonical SMILES for 3-cyano-2-methoxy-6-(phenylsulfanylmethyl)benzoic acid is COc1c(C#N)ccc(CSc2ccccc2)c1C(=O)O.
What is the InChIKey of 3-cyano-2-methoxy-6-(phenylsulfanylmethyl)benzoic acid?
The InChIKey is SGNAHQJFFAGHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-20-15-11(9-17)7-8-12(14(15)16(18)19)10-21-13-5-3-2-4-6-13/h2-8H,10H2,1H3,(H,18,19).
What are the key properties of 3-cyano-2-methoxy-6-(phenylsulfanylmethyl)benzoic acid?
3-cyano-2-methoxy-6-(phenylsulfanylmethyl)benzoic acid has a molecular weight of 299.35 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-methoxy-6-(phenylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 129083854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).