4-(2-methylbutan-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile

C16H24N2S2 — CID 43293179

IUPAC4-(2-methylbutan-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(Sc2nc(C)cs2)C1
InChIInChI=1S/C16H24N2S2/c1-5-16(3,4)13-7-6-12(9-17)14(8-13)20-15-18-11(2)10-19-15/h10,12-14H,5-8H2,1-4H3
InChIKeyJSQXCXFHKVOSTF-UHFFFAOYSA-N
MW308.52 g/mol
LogP5.29
Rot. Bonds4

About 4-(2-methylbutan-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile

4-(2-methylbutan-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile (PubChem CID 43293179) has the molecular formula C16H24N2S2 and a molecular weight of 308.52 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(2-methylbutan-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile
PubChem CID43293179
Molecular FormulaC16H24N2S2
Molecular Weight308.52 g/mol
Exact Mass308.14
IUPAC Name4-(2-methylbutan-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(Sc2nc(C)cs2)C1
InChIInChI=1S/C16H24N2S2/c1-5-16(3,4)13-7-6-12(9-17)14(8-13)20-15-18-11(2)10-19-15/h10,12-14H,5-8H2,1-4H3
InChIKeyJSQXCXFHKVOSTF-UHFFFAOYSA-N
XLogP5.29
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.52
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-(2-methylbutan-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile (CID 43293179) is 4-(2-methylbutan-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(2-methylbutan-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(2-methylbutan-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile is CCC(C)(C)C1CCC(C#N)C(Sc2nc(C)cs2)C1.
What is the InChIKey of 4-(2-methylbutan-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile?
The InChIKey is JSQXCXFHKVOSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S2/c1-5-16(3,4)13-7-6-12(9-17)14(8-13)20-15-18-11(2)10-19-15/h10,12-14H,5-8H2,1-4H3.
What are the key properties of 4-(2-methylbutan-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile?
4-(2-methylbutan-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile has a molecular weight of 308.52 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 43293179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).