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

C12H14N2O2S — CID 105355130

IUPAC2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid
SMILESCc1ccc(C#N)c(SC(C(=O)O)C(C)C)n1
InChIInChI=1S/C12H14N2O2S/c1-7(2)10(12(15)16)17-11-9(6-13)5-4-8(3)14-11/h4-5,7,10H,1-3H3,(H,15,16)
InChIKeyRAWUSNHHXLKBMB-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.46
Rot. Bonds4

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

2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid (PubChem CID 105355130) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid
PubChem CID105355130
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid
SMILESCc1ccc(C#N)c(SC(C(=O)O)C(C)C)n1
InChIInChI=1S/C12H14N2O2S/c1-7(2)10(12(15)16)17-11-9(6-13)5-4-8(3)14-11/h4-5,7,10H,1-3H3,(H,15,16)
InChIKeyRAWUSNHHXLKBMB-UHFFFAOYSA-N
XLogP2.46
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-cyanoquinolin-2-yl)sulfanyl-3-methylbutanoic acid
CID 105355342
2-(2-cyanophenyl)sulfanyl-3-methylbutanoic acid
CID 105355329
2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 53269793
2-(4-bromo-2-cyanophenyl)sulfanyl-3-methylbutanoic acid
CID 105355293
ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
CID 5058723
N-(3-cyano-6-methyl-2-pyridinyl)acetamide
CID 130007246
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 749432
2-[(6-cyano-3-pyridinyl)sulfanyl]-3-methylbutanoic acid
CID 105355216
(2S)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]propanoic acid
CID 753316
2-[1-(3-cyano-6-methyl-2-pyridinyl)azetidin-3-yl]propanoic acid
CID 116681931
2-[4-amino-1-(1,2-oxazol-5-yl)butyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid
CID 159503740
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid
CID 5175428

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid (CID 105355130) is 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid is Cc1ccc(C#N)c(SC(C(=O)O)C(C)C)n1.
What is the InChIKey of 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid?
The InChIKey is RAWUSNHHXLKBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-7(2)10(12(15)16)17-11-9(6-13)5-4-8(3)14-11/h4-5,7,10H,1-3H3,(H,15,16).
What are the key properties of 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid?
2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid has a molecular weight of 250.32 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 105355130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).