2-[(4-cyano-2-pyridinyl)sulfanyl]-2-methylpropanoic acid

C10H10N2O2S — CID 81228307

IUPAC2-[(4-cyano-2-pyridinyl)sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1cc(C#N)ccn1)C(=O)O
InChIInChI=1S/C10H10N2O2S/c1-10(2,9(13)14)15-8-5-7(6-11)3-4-12-8/h3-5H,1-2H3,(H,13,14)
InChIKeyJJVCUZNHRCJQRC-UHFFFAOYSA-N
MW222.27 g/mol
LogP1.91
Rot. Bonds3

About 2-[(4-cyano-2-pyridinyl)sulfanyl]-2-methylpropanoic acid

2-[(4-cyano-2-pyridinyl)sulfanyl]-2-methylpropanoic acid (PubChem CID 81228307) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 2-[(4-cyano-2-pyridinyl)sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-cyano-2-pyridinyl)sulfanyl]-2-methylpropanoic acid
PubChem CID81228307
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name2-[(4-cyano-2-pyridinyl)sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1cc(C#N)ccn1)C(=O)O
InChIInChI=1S/C10H10N2O2S/c1-10(2,9(13)14)15-8-5-7(6-11)3-4-12-8/h3-5H,1-2H3,(H,13,14)
InChIKeyJJVCUZNHRCJQRC-UHFFFAOYSA-N
XLogP1.91
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 81230452
2-(trifluoromethylsulfanyl)pyridine-4-carbonitrile
CID 75530554
2-(6-cyanopyridazin-3-yl)sulfanyl-2-methylpropanoic acid
CID 130817085
2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylpyridine-4-carbonitrile
CID 95634366
3-[(4-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid
CID 80557256
2-[(2S)-3-oxopentan-2-yl]sulfanylpyridine-4-carbonitrile
CID 97313043
2-[(4-cyano-2-pyridinyl)sulfanyl]hexanoic acid
CID 107778906
2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetic acid
CID 107778903
methyl (E)-3-[(4-cyano-2-pyridinyl)sulfanyl]prop-2-enoate
CID 107778896
2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
CID 118902150
tert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 71303112
N-tert-butyl-4-cyano-N-methylpyridine-2-carboxamide
CID 115116804

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-pyridinyl)sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-cyano-2-pyridinyl)sulfanyl]-2-methylpropanoic acid (CID 81228307) is 2-[(4-cyano-2-pyridinyl)sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-cyano-2-pyridinyl)sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-cyano-2-pyridinyl)sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1cc(C#N)ccn1)C(=O)O.
What is the InChIKey of 2-[(4-cyano-2-pyridinyl)sulfanyl]-2-methylpropanoic acid?
The InChIKey is JJVCUZNHRCJQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c1-10(2,9(13)14)15-8-5-7(6-11)3-4-12-8/h3-5H,1-2H3,(H,13,14).
What are the key properties of 2-[(4-cyano-2-pyridinyl)sulfanyl]-2-methylpropanoic acid?
2-[(4-cyano-2-pyridinyl)sulfanyl]-2-methylpropanoic acid has a molecular weight of 222.27 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-pyridinyl)sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 81228307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).