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

C14H17NOS2 — CID 22019043

IUPAC5-acetyl-4-cyclohexyl-2-methylsulfanylthiophene-3-carbonitrile
SMILESCSc1sc(C(C)=O)c(C2CCCCC2)c1C#N
InChIInChI=1S/C14H17NOS2/c1-9(16)13-12(10-6-4-3-5-7-10)11(8-15)14(17-2)18-13/h10H,3-7H2,1-2H3
InChIKeyHLDIICZXFBNJBG-UHFFFAOYSA-N
MW279.43 g/mol
LogP4.59
Rot. Bonds3

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

5-acetyl-4-cyclohexyl-2-methylsulfanylthiophene-3-carbonitrile (PubChem CID 22019043) has the molecular formula C14H17NOS2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 5-acetyl-4-cyclohexyl-2-methylsulfanylthiophene-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4-cyclohexyl-2-methylsulfanylthiophene-3-carbonitrile
PubChem CID22019043
Molecular FormulaC14H17NOS2
Molecular Weight279.43 g/mol
Exact Mass279.08
IUPAC Name5-acetyl-4-cyclohexyl-2-methylsulfanylthiophene-3-carbonitrile
SMILESCSc1sc(C(C)=O)c(C2CCCCC2)c1C#N
InChIInChI=1S/C14H17NOS2/c1-9(16)13-12(10-6-4-3-5-7-10)11(8-15)14(17-2)18-13/h10H,3-7H2,1-2H3
InChIKeyHLDIICZXFBNJBG-UHFFFAOYSA-N
XLogP4.59
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-cyclohexyl-2-methylsulfanylthiophene-3-carbonitrile?
The IUPAC name of 5-acetyl-4-cyclohexyl-2-methylsulfanylthiophene-3-carbonitrile (CID 22019043) is 5-acetyl-4-cyclohexyl-2-methylsulfanylthiophene-3-carbonitrile.
What is the SMILES notation for 5-acetyl-4-cyclohexyl-2-methylsulfanylthiophene-3-carbonitrile?
The canonical SMILES for 5-acetyl-4-cyclohexyl-2-methylsulfanylthiophene-3-carbonitrile is CSc1sc(C(C)=O)c(C2CCCCC2)c1C#N.
What is the InChIKey of 5-acetyl-4-cyclohexyl-2-methylsulfanylthiophene-3-carbonitrile?
The InChIKey is HLDIICZXFBNJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS2/c1-9(16)13-12(10-6-4-3-5-7-10)11(8-15)14(17-2)18-13/h10H,3-7H2,1-2H3.
What are the key properties of 5-acetyl-4-cyclohexyl-2-methylsulfanylthiophene-3-carbonitrile?
5-acetyl-4-cyclohexyl-2-methylsulfanylthiophene-3-carbonitrile has a molecular weight of 279.43 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-cyclohexyl-2-methylsulfanylthiophene-3-carbonitrile is sourced from PubChem (CID 22019043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).