2-(4-cyano-2-methylphenyl)sulfanylacetic acid

C10H9NO2S — CID 60930017

IUPAC2-(4-cyano-2-methylphenyl)sulfanylacetic acid
SMILESCc1cc(C#N)ccc1SCC(=O)O
InChIInChI=1S/C10H9NO2S/c1-7-4-8(5-11)2-3-9(7)14-6-10(12)13/h2-4H,6H2,1H3,(H,12,13)
InChIKeyGUCAIRTZJCEXRQ-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.04
Rot. Bonds3

About 2-(4-cyano-2-methylphenyl)sulfanylacetic acid

2-(4-cyano-2-methylphenyl)sulfanylacetic acid (PubChem CID 60930017) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-(4-cyano-2-methylphenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-cyano-2-methylphenyl)sulfanylacetic acid
PubChem CID60930017
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name2-(4-cyano-2-methylphenyl)sulfanylacetic acid
SMILESCc1cc(C#N)ccc1SCC(=O)O
InChIInChI=1S/C10H9NO2S/c1-7-4-8(5-11)2-3-9(7)14-6-10(12)13/h2-4H,6H2,1H3,(H,12,13)
InChIKeyGUCAIRTZJCEXRQ-UHFFFAOYSA-N
XLogP2.04
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(cyanomethylsulfanyl)-3-methylbenzonitrile
CID 146647194
4-[2-(2,4-dimethylphenyl)sulfanylacetyl]benzonitrile
CID 43225040
methyl 3-(4-cyano-2-methylphenyl)sulfanylpropanoate
CID 55026326
2-(4-amino-2-methylphenyl)sulfanyl-N-(4-cyanophenyl)acetamide
CID 43302970
4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483954
ethyl 2-(2-chloro-4-cyanophenyl)sulfanylacetate
CID 63088722
2-(4-cyano-2-fluorophenyl)sulfanylacetamide
CID 130160378
2-(4-cyano-2-methyl-N-propan-2-ylanilino)acetic acid
CID 54937911
3-[[(4-cyano-2-methylphenyl)sulfonylamino]methyl]pentanoic acid
CID 104936574
2-(N-butan-2-yl-4-cyano-2-methylanilino)acetic acid
CID 54934226
2-[1-(2-chloro-4-cyanophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 107809539
2-(2-bromo-5-cyano-3-methylphenyl)acetic acid
CID 119012528

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-methylphenyl)sulfanylacetic acid?
The IUPAC name of 2-(4-cyano-2-methylphenyl)sulfanylacetic acid (CID 60930017) is 2-(4-cyano-2-methylphenyl)sulfanylacetic acid.
What is the SMILES notation for 2-(4-cyano-2-methylphenyl)sulfanylacetic acid?
The canonical SMILES for 2-(4-cyano-2-methylphenyl)sulfanylacetic acid is Cc1cc(C#N)ccc1SCC(=O)O.
What is the InChIKey of 2-(4-cyano-2-methylphenyl)sulfanylacetic acid?
The InChIKey is GUCAIRTZJCEXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-7-4-8(5-11)2-3-9(7)14-6-10(12)13/h2-4H,6H2,1H3,(H,12,13).
What are the key properties of 2-(4-cyano-2-methylphenyl)sulfanylacetic acid?
2-(4-cyano-2-methylphenyl)sulfanylacetic acid has a molecular weight of 207.25 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-methylphenyl)sulfanylacetic acid is sourced from PubChem (CID 60930017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).