5-acetyl-4-cyclohexyl-2-methylthiophene-3-carbonitrile

C14H17NOS — CID 59108438

IUPAC5-acetyl-4-cyclohexyl-2-methylthiophene-3-carbonitrile
SMILESCC(=O)c1sc(C)c(C#N)c1C1CCCCC1
InChIInChI=1S/C14H17NOS/c1-9(16)14-13(11-6-4-3-5-7-11)12(8-15)10(2)17-14/h11H,3-7H2,1-2H3
InChIKeyPRWDZORQWSNLGC-UHFFFAOYSA-N
MW247.36 g/mol
LogP4.18
Rot. Bonds2

About 5-acetyl-4-cyclohexyl-2-methylthiophene-3-carbonitrile

5-acetyl-4-cyclohexyl-2-methylthiophene-3-carbonitrile (PubChem CID 59108438) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 5-acetyl-4-cyclohexyl-2-methylthiophene-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4-cyclohexyl-2-methylthiophene-3-carbonitrile
PubChem CID59108438
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name5-acetyl-4-cyclohexyl-2-methylthiophene-3-carbonitrile
SMILESCC(=O)c1sc(C)c(C#N)c1C1CCCCC1
InChIInChI=1S/C14H17NOS/c1-9(16)14-13(11-6-4-3-5-7-11)12(8-15)10(2)17-14/h11H,3-7H2,1-2H3
InChIKeyPRWDZORQWSNLGC-UHFFFAOYSA-N
XLogP4.18
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6,6-Dimethyl-3-(methylthio)-4-oxo-4,5,6,7-tetrahydrobenzo(c)thiophene-1-carbonitrile
CID 2778753
2-(5-Acetyl-2-thienyl)-3-phenylacrylonitrile
CID 1488533
(E)-2-benzoyl-3-(5-methylthiophen-2-yl)prop-2-enenitrile
CID 6161227
6,6-Dimethyl-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1,3-dicarbonitrile
CID 600022
3-methylsulfonyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
CID 2820074
3-(Methylthio)-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonitrile
CID 2778759
4-Acetyl-3-methyl-5-(methylthio)thiophene-2-carbonitrile
CID 2820186
1,3-Dimethyl-6,7-dihydrobenzo[c]thiophen-4(5H)-one
CID 5200260
3-(Ethylthio)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carbonitrile
CID 2778826
3-methylsulfinyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
CID 2820082
6,6-Dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbonitrile
CID 2820042
4-Cyclohexyl-5-methyl-2-propan-2-ylthiophene-3-carbaldehyde
CID 134893689

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-cyclohexyl-2-methylthiophene-3-carbonitrile?
The IUPAC name of 5-acetyl-4-cyclohexyl-2-methylthiophene-3-carbonitrile (CID 59108438) is 5-acetyl-4-cyclohexyl-2-methylthiophene-3-carbonitrile.
What is the SMILES notation for 5-acetyl-4-cyclohexyl-2-methylthiophene-3-carbonitrile?
The canonical SMILES for 5-acetyl-4-cyclohexyl-2-methylthiophene-3-carbonitrile is CC(=O)c1sc(C)c(C#N)c1C1CCCCC1.
What is the InChIKey of 5-acetyl-4-cyclohexyl-2-methylthiophene-3-carbonitrile?
The InChIKey is PRWDZORQWSNLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c1-9(16)14-13(11-6-4-3-5-7-11)12(8-15)10(2)17-14/h11H,3-7H2,1-2H3.
What are the key properties of 5-acetyl-4-cyclohexyl-2-methylthiophene-3-carbonitrile?
5-acetyl-4-cyclohexyl-2-methylthiophene-3-carbonitrile has a molecular weight of 247.36 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-cyclohexyl-2-methylthiophene-3-carbonitrile is sourced from PubChem (CID 59108438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).