3-ethyl-1-[(5-ethylthiophen-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile

C16H23NOS — CID 79131786

IUPAC3-ethyl-1-[(5-ethylthiophen-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile
SMILESCCc1ccc(C(O)C2(C#N)CCCC(CC)C2)s1
InChIInChI=1S/C16H23NOS/c1-3-12-6-5-9-16(10-12,11-17)15(18)14-8-7-13(4-2)19-14/h7-8,12,15,18H,3-6,9-10H2,1-2H3
InChIKeyTUUGDVIRMLCFGY-UHFFFAOYSA-N
MW277.43 g/mol
LogP4.45
Rot. Bonds4

About 3-ethyl-1-[(5-ethylthiophen-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile

3-ethyl-1-[(5-ethylthiophen-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile (PubChem CID 79131786) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 3-ethyl-1-[(5-ethylthiophen-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-ethyl-1-[(5-ethylthiophen-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile
PubChem CID79131786
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name3-ethyl-1-[(5-ethylthiophen-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile
SMILESCCc1ccc(C(O)C2(C#N)CCCC(CC)C2)s1
InChIInChI=1S/C16H23NOS/c1-3-12-6-5-9-16(10-12,11-17)15(18)14-8-7-13(4-2)19-14/h7-8,12,15,18H,3-6,9-10H2,1-2H3
InChIKeyTUUGDVIRMLCFGY-UHFFFAOYSA-N
XLogP4.45
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
CID 79136828
[1-(aminomethyl)-3-ethylcyclopentyl]-(5-ethylthiophen-2-yl)methanol
CID 79137906
1-[(5-bromothiophen-3-yl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
CID 112739876
3-ethyl-1-[hydroxy-(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile
CID 79129266
1-[1,3-benzodioxol-5-yl(hydroxy)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 79124726
3-ethyl-1-[hydroxy-(5-methylfuran-2-yl)methyl]cyclopentane-1-carbonitrile
CID 79136468
1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
CID 79136557
1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
CID 79136893
(5-ethylthiophen-2-yl)-(1-methylcyclohexyl)methanol
CID 106828260
1-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
CID 114455022
3-ethyl-1-[hydroxy(pyridin-4-yl)methyl]cyclopentane-1-carbonitrile
CID 79137293
1-[(2,4-difluorophenyl)-hydroxymethyl]-3-ethylcyclopentane-1-carbonitrile
CID 79136634

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(5-ethylthiophen-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 3-ethyl-1-[(5-ethylthiophen-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile (CID 79131786) is 3-ethyl-1-[(5-ethylthiophen-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-ethyl-1-[(5-ethylthiophen-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 3-ethyl-1-[(5-ethylthiophen-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile is CCc1ccc(C(O)C2(C#N)CCCC(CC)C2)s1.
What is the InChIKey of 3-ethyl-1-[(5-ethylthiophen-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile?
The InChIKey is TUUGDVIRMLCFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-3-12-6-5-9-16(10-12,11-17)15(18)14-8-7-13(4-2)19-14/h7-8,12,15,18H,3-6,9-10H2,1-2H3.
What are the key properties of 3-ethyl-1-[(5-ethylthiophen-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile?
3-ethyl-1-[(5-ethylthiophen-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile has a molecular weight of 277.43 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(5-ethylthiophen-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 79131786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).