2-(3-cyano-2-methyl-6-sulfanylphenyl)acetic acid

C10H9NO2S — CID 130838412

IUPAC2-(3-cyano-2-methyl-6-sulfanylphenyl)acetic acid
SMILESCc1c(C#N)ccc(S)c1CC(=O)O
InChIInChI=1S/C10H9NO2S/c1-6-7(5-11)2-3-9(14)8(6)4-10(12)13/h2-3,14H,4H2,1H3,(H,12,13)
InChIKeyPICVOURWLWCWIA-UHFFFAOYSA-N
MW207.25 g/mol
LogP1.78
Rot. Bonds2

About 2-(3-cyano-2-methyl-6-sulfanylphenyl)acetic acid

2-(3-cyano-2-methyl-6-sulfanylphenyl)acetic acid (PubChem CID 130838412) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-(3-cyano-2-methyl-6-sulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-cyano-2-methyl-6-sulfanylphenyl)acetic acid
PubChem CID130838412
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name2-(3-cyano-2-methyl-6-sulfanylphenyl)acetic acid
SMILESCc1c(C#N)ccc(S)c1CC(=O)O
InChIInChI=1S/C10H9NO2S/c1-6-7(5-11)2-3-9(14)8(6)4-10(12)13/h2-3,14H,4H2,1H3,(H,12,13)
InChIKeyPICVOURWLWCWIA-UHFFFAOYSA-N
XLogP1.78
TPSA61.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyano-3-methyl-2-sulfanylphenyl)acetic acid
CID 118833062
2-[2-(chloromethyl)-4-cyano-3-methylphenyl]acetic acid
CID 131595590
2-(3-cyano-2-methyl-5-sulfanylphenyl)acetic acid
CID 131189544
2-(6-cyano-2-fluoro-3-methylphenyl)acetic acid
CID 131168116
2-[4-cyano-3-(hydroxymethyl)-2-methylphenyl]acetic acid
CID 118827501
2-(4-cyano-2-formyl-3-methylphenyl)acetic acid
CID 118816571
2-[6-(chloromethyl)-3-cyano-2-sulfanylphenyl]acetic acid
CID 134640354
2-(4-cyano-3-fluoro-2-methylphenyl)acetic acid
CID 67513919
2-(2,6-dichloro-3-cyanophenyl)acetic acid
CID 121278950
2-(2-cyano-4-methyl-5-sulfanylphenyl)acetic acid
CID 118995037
2-(3-cyano-2,6-diethylphenyl)acetic acid
CID 135742920
ethyl 2-(6-cyano-2-ethyl-3-sulfanylphenyl)acetate
CID 134614206

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-2-methyl-6-sulfanylphenyl)acetic acid?
The IUPAC name of 2-(3-cyano-2-methyl-6-sulfanylphenyl)acetic acid (CID 130838412) is 2-(3-cyano-2-methyl-6-sulfanylphenyl)acetic acid.
What is the SMILES notation for 2-(3-cyano-2-methyl-6-sulfanylphenyl)acetic acid?
The canonical SMILES for 2-(3-cyano-2-methyl-6-sulfanylphenyl)acetic acid is Cc1c(C#N)ccc(S)c1CC(=O)O.
What is the InChIKey of 2-(3-cyano-2-methyl-6-sulfanylphenyl)acetic acid?
The InChIKey is PICVOURWLWCWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-6-7(5-11)2-3-9(14)8(6)4-10(12)13/h2-3,14H,4H2,1H3,(H,12,13).
What are the key properties of 2-(3-cyano-2-methyl-6-sulfanylphenyl)acetic acid?
2-(3-cyano-2-methyl-6-sulfanylphenyl)acetic acid has a molecular weight of 207.25 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-2-methyl-6-sulfanylphenyl)acetic acid is sourced from PubChem (CID 130838412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).