1-[(5-chlorothiophen-2-yl)methyl]-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile

C14H16ClNOS — CID 79855706

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile
SMILESCC1(C)CCCC(C#N)(Cc2ccc(Cl)s2)C1=O
InChIInChI=1S/C14H16ClNOS/c1-13(2)6-3-7-14(9-16,12(13)17)8-10-4-5-11(15)18-10/h4-5H,3,6-8H2,1-2H3
InChIKeyVVMFEIVCYSBXJN-UHFFFAOYSA-N
MW281.81 g/mol
LogP4.23
Rot. Bonds2

About 1-[(5-chlorothiophen-2-yl)methyl]-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile

1-[(5-chlorothiophen-2-yl)methyl]-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile (PubChem CID 79855706) has the molecular formula C14H16ClNOS and a molecular weight of 281.81 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile
PubChem CID79855706
Molecular FormulaC14H16ClNOS
Molecular Weight281.81 g/mol
Exact Mass281.06
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile
SMILESCC1(C)CCCC(C#N)(Cc2ccc(Cl)s2)C1=O
InChIInChI=1S/C14H16ClNOS/c1-13(2)6-3-7-14(9-16,12(13)17)8-10-4-5-11(15)18-10/h4-5H,3,6-8H2,1-2H3
InChIKeyVVMFEIVCYSBXJN-UHFFFAOYSA-N
XLogP4.23
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-chlorothiophen-2-yl)methyl]-2-oxocyclopentane-1-carbonitrile
CID 65394836
3,3-dimethyl-1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile
CID 79855377
1-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile
CID 103051034
4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile
CID 65406679
1-butyl-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile
CID 79855839
3,3-dimethyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carbonitrile
CID 79865366
3,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxocyclohexane-1-carbonitrile
CID 112592261
2-(5-chlorothiophen-2-yl)-1-(1-methoxycyclobutyl)ethanone
CID 116707079
2-(5-chlorothiophen-2-yl)-1-(1-methylcyclohexyl)ethanone
CID 106829545
2-[(5-chlorothiophen-2-yl)methyl]-2-methylpyrrolidine
CID 66466900
1-[(5-chlorothiophen-2-yl)methyl]cycloheptan-1-ol
CID 65147193
1-[(5-chlorothiophen-2-yl)methyl]-3-ethylcyclopentane-1-carbonitrile
CID 65413094

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile (CID 79855706) is 1-[(5-chlorothiophen-2-yl)methyl]-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile is CC1(C)CCCC(C#N)(Cc2ccc(Cl)s2)C1=O.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile?
The InChIKey is VVMFEIVCYSBXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNOS/c1-13(2)6-3-7-14(9-16,12(13)17)8-10-4-5-11(15)18-10/h4-5H,3,6-8H2,1-2H3.
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile?
1-[(5-chlorothiophen-2-yl)methyl]-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile has a molecular weight of 281.81 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 79855706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).