2-[(6-cyano-3-pyridinyl)sulfanyl]-3-methylbutanoic acid

C11H12N2O2S — CID 105355216

IUPAC2-[(6-cyano-3-pyridinyl)sulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(Sc1ccc(C#N)nc1)C(=O)O
InChIInChI=1S/C11H12N2O2S/c1-7(2)10(11(14)15)16-9-4-3-8(5-12)13-6-9/h3-4,6-7,10H,1-2H3,(H,14,15)
InChIKeyXSCJDPYJBWKYKM-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.15
Rot. Bonds4

About 2-[(6-cyano-3-pyridinyl)sulfanyl]-3-methylbutanoic acid

2-[(6-cyano-3-pyridinyl)sulfanyl]-3-methylbutanoic acid (PubChem CID 105355216) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 2-[(6-cyano-3-pyridinyl)sulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(6-cyano-3-pyridinyl)sulfanyl]-3-methylbutanoic acid
PubChem CID105355216
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name2-[(6-cyano-3-pyridinyl)sulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(Sc1ccc(C#N)nc1)C(=O)O
InChIInChI=1S/C11H12N2O2S/c1-7(2)10(11(14)15)16-9-4-3-8(5-12)13-6-9/h3-4,6-7,10H,1-2H3,(H,14,15)
InChIKeyXSCJDPYJBWKYKM-UHFFFAOYSA-N
XLogP2.15
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-propan-2-ylsulfanylpyridine-2-carbonitrile
CID 115489961
5-(4-hydroxybutan-2-ylsulfanyl)pyridine-2-carbonitrile
CID 115489997
2-(2-cyanophenyl)sulfanyl-3-methylbutanoic acid
CID 105355329
2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid
CID 105355130
4-[(6-cyano-3-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
CID 113321077
5-(3-methylbutan-2-yl)pyridine-2-carbonitrile
CID 118301745
2-(4-bromo-2-cyanophenyl)sulfanyl-3-methylbutanoic acid
CID 105355293
2-(3-cyanoquinolin-2-yl)sulfanyl-3-methylbutanoic acid
CID 105355342
3-[(6-cyano-3-pyridinyl)amino]butanamide
CID 115685029
5-[methyl(propan-2-yl)amino]pyridine-2-carbonitrile
CID 115487439
(6-cyano-3-pyridinyl)sulfanyl azetidine-1-carboxylate
CID 176881727
4-[(6-cyano-3-pyridinyl)amino]pentanoic acid
CID 115487300

Frequently Asked Questions

What is the IUPAC name of 2-[(6-cyano-3-pyridinyl)sulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(6-cyano-3-pyridinyl)sulfanyl]-3-methylbutanoic acid (CID 105355216) is 2-[(6-cyano-3-pyridinyl)sulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(6-cyano-3-pyridinyl)sulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(6-cyano-3-pyridinyl)sulfanyl]-3-methylbutanoic acid is CC(C)C(Sc1ccc(C#N)nc1)C(=O)O.
What is the InChIKey of 2-[(6-cyano-3-pyridinyl)sulfanyl]-3-methylbutanoic acid?
The InChIKey is XSCJDPYJBWKYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-7(2)10(11(14)15)16-9-4-3-8(5-12)13-6-9/h3-4,6-7,10H,1-2H3,(H,14,15).
What are the key properties of 2-[(6-cyano-3-pyridinyl)sulfanyl]-3-methylbutanoic acid?
2-[(6-cyano-3-pyridinyl)sulfanyl]-3-methylbutanoic acid has a molecular weight of 236.30 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-cyano-3-pyridinyl)sulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 105355216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).