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

C16H23NOS — CID 79137151

IUPAC1-[hydroxy-(5-methylthiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCc1ccc(C(O)C2(C#N)CCC(C(C)C)CC2)s1
InChIInChI=1S/C16H23NOS/c1-11(2)13-6-8-16(10-17,9-7-13)15(18)14-5-4-12(3)19-14/h4-5,11,13,15,18H,6-9H2,1-3H3
InChIKeyHTIHURIHDHJLEQ-UHFFFAOYSA-N
MW277.43 g/mol
LogP4.45
Rot. Bonds3

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

1-[hydroxy-(5-methylthiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile (PubChem CID 79137151) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 1-[hydroxy-(5-methylthiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[hydroxy-(5-methylthiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
PubChem CID79137151
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name1-[hydroxy-(5-methylthiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCc1ccc(C(O)C2(C#N)CCC(C(C)C)CC2)s1
InChIInChI=1S/C16H23NOS/c1-11(2)13-6-8-16(10-17,9-7-13)15(18)14-5-4-12(3)19-14/h4-5,11,13,15,18H,6-9H2,1-3H3
InChIKeyHTIHURIHDHJLEQ-UHFFFAOYSA-N
XLogP4.45
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[hydroxy-(5-methylthiophen-2-yl)methyl]cyclopropane-1-carbonitrile
CID 130513221
1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
CID 104772095
1-[1-hydroxy-1-(5-methylthiophen-2-yl)ethyl]-4-propan-2-ylcyclohexane-1-carbonitrile
CID 114911274
1-[hydroxy-(3-methoxyphenyl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79124042
1-[hydroxy-(5-methylthiophen-2-yl)methyl]-2,3-dihydroindene-1-carbonitrile
CID 79137338
1-[hydroxy-(5-methylthiophen-2-yl)methyl]cyclopentan-1-ol
CID 103448343
1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
CID 79136557
1-[cycloheptyl(hydroxy)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79128745
1-(1-hydroxy-3-methylsulfanylpropyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79131709
1-(3-ethylsulfanyl-1-hydroxypropyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 116505112
1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
CID 79136828
3-ethyl-1-[(5-ethylthiophen-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79131786

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-(5-methylthiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[hydroxy-(5-methylthiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile (CID 79137151) is 1-[hydroxy-(5-methylthiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[hydroxy-(5-methylthiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[hydroxy-(5-methylthiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile is Cc1ccc(C(O)C2(C#N)CCC(C(C)C)CC2)s1.
What is the InChIKey of 1-[hydroxy-(5-methylthiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile?
The InChIKey is HTIHURIHDHJLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-11(2)13-6-8-16(10-17,9-7-13)15(18)14-5-4-12(3)19-14/h4-5,11,13,15,18H,6-9H2,1-3H3.
What are the key properties of 1-[hydroxy-(5-methylthiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile?
1-[hydroxy-(5-methylthiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile has a molecular weight of 277.43 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-(5-methylthiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79137151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).