4-cyclohexyl-2-methylsulfanyl-5-propanoylthiophene-3-carbonitrile

C15H19NOS2 — CID 23544477

IUPAC4-cyclohexyl-2-methylsulfanyl-5-propanoylthiophene-3-carbonitrile
SMILESCCC(=O)c1sc(SC)c(C#N)c1C1CCCCC1
InChIInChI=1S/C15H19NOS2/c1-3-12(17)14-13(10-7-5-4-6-8-10)11(9-16)15(18-2)19-14/h10H,3-8H2,1-2H3
InChIKeyCCSOQKRSFSJSJQ-UHFFFAOYSA-N
MW293.46 g/mol
LogP4.98
Rot. Bonds4

About 4-cyclohexyl-2-methylsulfanyl-5-propanoylthiophene-3-carbonitrile

4-cyclohexyl-2-methylsulfanyl-5-propanoylthiophene-3-carbonitrile (PubChem CID 23544477) has the molecular formula C15H19NOS2 and a molecular weight of 293.46 g/mol. Its IUPAC name is 4-cyclohexyl-2-methylsulfanyl-5-propanoylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-cyclohexyl-2-methylsulfanyl-5-propanoylthiophene-3-carbonitrile
PubChem CID23544477
Molecular FormulaC15H19NOS2
Molecular Weight293.46 g/mol
Exact Mass293.09
IUPAC Name4-cyclohexyl-2-methylsulfanyl-5-propanoylthiophene-3-carbonitrile
SMILESCCC(=O)c1sc(SC)c(C#N)c1C1CCCCC1
InChIInChI=1S/C15H19NOS2/c1-3-12(17)14-13(10-7-5-4-6-8-10)11(9-16)15(18-2)19-14/h10H,3-8H2,1-2H3
InChIKeyCCSOQKRSFSJSJQ-UHFFFAOYSA-N
XLogP4.98
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-2-methylsulfanyl-5-propanoylthiophene-3-carbonitrile?
The IUPAC name of 4-cyclohexyl-2-methylsulfanyl-5-propanoylthiophene-3-carbonitrile (CID 23544477) is 4-cyclohexyl-2-methylsulfanyl-5-propanoylthiophene-3-carbonitrile.
What is the SMILES notation for 4-cyclohexyl-2-methylsulfanyl-5-propanoylthiophene-3-carbonitrile?
The canonical SMILES for 4-cyclohexyl-2-methylsulfanyl-5-propanoylthiophene-3-carbonitrile is CCC(=O)c1sc(SC)c(C#N)c1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-2-methylsulfanyl-5-propanoylthiophene-3-carbonitrile?
The InChIKey is CCSOQKRSFSJSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NOS2/c1-3-12(17)14-13(10-7-5-4-6-8-10)11(9-16)15(18-2)19-14/h10H,3-8H2,1-2H3.
What are the key properties of 4-cyclohexyl-2-methylsulfanyl-5-propanoylthiophene-3-carbonitrile?
4-cyclohexyl-2-methylsulfanyl-5-propanoylthiophene-3-carbonitrile has a molecular weight of 293.46 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-2-methylsulfanyl-5-propanoylthiophene-3-carbonitrile is sourced from PubChem (CID 23544477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).