1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile

C14H20N2OS — CID 113472550

IUPAC1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCc1nc(C(O)C2(C#N)CCC(C)(C)CC2)cs1
InChIInChI=1S/C14H20N2OS/c1-10-16-11(8-18-10)12(17)14(9-15)6-4-13(2,3)5-7-14/h8,12,17H,4-7H2,1-3H3
InChIKeyGMUACNPUPUWUQE-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.60
Rot. Bonds2

About 1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile

1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile (PubChem CID 113472550) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
PubChem CID113472550
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCc1nc(C(O)C2(C#N)CCC(C)(C)CC2)cs1
InChIInChI=1S/C14H20N2OS/c1-10-16-11(8-18-10)12(17)14(9-15)6-4-13(2,3)5-7-14/h8,12,17H,4-7H2,1-3H3
InChIKeyGMUACNPUPUWUQE-UHFFFAOYSA-N
XLogP3.60
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile (CID 113472550) is 1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile is Cc1nc(C(O)C2(C#N)CCC(C)(C)CC2)cs1.
What is the InChIKey of 1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The InChIKey is GMUACNPUPUWUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-10-16-11(8-18-10)12(17)14(9-15)6-4-13(2,3)5-7-14/h8,12,17H,4-7H2,1-3H3.
What are the key properties of 1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile has a molecular weight of 264.39 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-(2-methyl-1,3-thiazol-4-yl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 113472550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).