1-[1-hydroxy-1-(5-methylthiophen-2-yl)ethyl]-4-propan-2-ylcyclohexane-1-carbonitrile

C17H25NOS — CID 114911274

IUPAC1-[1-hydroxy-1-(5-methylthiophen-2-yl)ethyl]-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCc1ccc(C(C)(O)C2(C#N)CCC(C(C)C)CC2)s1
InChIInChI=1S/C17H25NOS/c1-12(2)14-7-9-17(11-18,10-8-14)16(4,19)15-6-5-13(3)20-15/h5-6,12,14,19H,7-10H2,1-4H3
InChIKeyXBKYAHWKHQZXSW-UHFFFAOYSA-N
MW291.46 g/mol
LogP4.62
Rot. Bonds3

About 1-[1-hydroxy-1-(5-methylthiophen-2-yl)ethyl]-4-propan-2-ylcyclohexane-1-carbonitrile

1-[1-hydroxy-1-(5-methylthiophen-2-yl)ethyl]-4-propan-2-ylcyclohexane-1-carbonitrile (PubChem CID 114911274) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is 1-[1-hydroxy-1-(5-methylthiophen-2-yl)ethyl]-4-propan-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[1-hydroxy-1-(5-methylthiophen-2-yl)ethyl]-4-propan-2-ylcyclohexane-1-carbonitrile
PubChem CID114911274
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name1-[1-hydroxy-1-(5-methylthiophen-2-yl)ethyl]-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCc1ccc(C(C)(O)C2(C#N)CCC(C(C)C)CC2)s1
InChIInChI=1S/C17H25NOS/c1-12(2)14-7-9-17(11-18,10-8-14)16(4,19)15-6-5-13(3)20-15/h5-6,12,14,19H,7-10H2,1-4H3
InChIKeyXBKYAHWKHQZXSW-UHFFFAOYSA-N
XLogP4.62
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Cyclohexyl-1-thiophen-2-ylethanol
CID 63220077
5-(1-Hydroxy-2,2-dimethylpropyl)thiophene-2-carbonitrile
CID 13791826
2-Thiophen-2-yl-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol
CID 10468795
2-Methyl-1-thiophen-2-ylcyclohexan-1-ol
CID 14650562
4-Methyl-1-thiophen-2-ylcyclohexan-1-ol
CID 14650563
4-Tert-butyl-1-thiophen-2-ylcyclohexan-1-ol
CID 23567028
2-(5-Methyl-2-thienyl)-3-methyl-butan-2-ol
CID 58481740
2-(5-Tert-butylthiophen-2-yl)-3-methylbutan-2-ol
CID 58481761
2-Cyclohexyl-3-thiophen-2-ylpentan-3-ol
CID 89705520
1-Cyclohexyl-3-thiophen-2-ylpentan-3-ol
CID 89705523
3-(5-Propan-2-ylthiophen-2-yl)pentan-3-ol
CID 90397545
(4,5-Dimethylthiophen-2-yl)(4-cyanophenyl)methanol
CID 117836102

Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxy-1-(5-methylthiophen-2-yl)ethyl]-4-propan-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[1-hydroxy-1-(5-methylthiophen-2-yl)ethyl]-4-propan-2-ylcyclohexane-1-carbonitrile (CID 114911274) is 1-[1-hydroxy-1-(5-methylthiophen-2-yl)ethyl]-4-propan-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[1-hydroxy-1-(5-methylthiophen-2-yl)ethyl]-4-propan-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[1-hydroxy-1-(5-methylthiophen-2-yl)ethyl]-4-propan-2-ylcyclohexane-1-carbonitrile is Cc1ccc(C(C)(O)C2(C#N)CCC(C(C)C)CC2)s1.
What is the InChIKey of 1-[1-hydroxy-1-(5-methylthiophen-2-yl)ethyl]-4-propan-2-ylcyclohexane-1-carbonitrile?
The InChIKey is XBKYAHWKHQZXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-12(2)14-7-9-17(11-18,10-8-14)16(4,19)15-6-5-13(3)20-15/h5-6,12,14,19H,7-10H2,1-4H3.
What are the key properties of 1-[1-hydroxy-1-(5-methylthiophen-2-yl)ethyl]-4-propan-2-ylcyclohexane-1-carbonitrile?
1-[1-hydroxy-1-(5-methylthiophen-2-yl)ethyl]-4-propan-2-ylcyclohexane-1-carbonitrile has a molecular weight of 291.46 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxy-1-(5-methylthiophen-2-yl)ethyl]-4-propan-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 114911274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).