4-(4-chlorophenyl)-2-cyclohexylsulfinylthiophene-3-carbonitrile

C17H16ClNOS2 — CID 2819819

IUPAC4-(4-chlorophenyl)-2-cyclohexylsulfinylthiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)csc1S(=O)C1CCCCC1
InChIInChI=1S/C17H16ClNOS2/c18-13-8-6-12(7-9-13)16-11-21-17(15(16)10-19)22(20)14-4-2-1-3-5-14/h6-9,11,14H,1-5H2
InChIKeyFFIREXREGJCEOO-UHFFFAOYSA-N
MW349.91 g/mol
LogP5.38
Rot. Bonds3

About 4-(4-chlorophenyl)-2-cyclohexylsulfinylthiophene-3-carbonitrile

4-(4-chlorophenyl)-2-cyclohexylsulfinylthiophene-3-carbonitrile (PubChem CID 2819819) has the molecular formula C17H16ClNOS2 and a molecular weight of 349.91 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-cyclohexylsulfinylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-cyclohexylsulfinylthiophene-3-carbonitrile
PubChem CID2819819
Molecular FormulaC17H16ClNOS2
Molecular Weight349.91 g/mol
Exact Mass349.04
IUPAC Name4-(4-chlorophenyl)-2-cyclohexylsulfinylthiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)csc1S(=O)C1CCCCC1
InChIInChI=1S/C17H16ClNOS2/c18-13-8-6-12(7-9-13)16-11-21-17(15(16)10-19)22(20)14-4-2-1-3-5-14/h6-9,11,14H,1-5H2
InChIKeyFFIREXREGJCEOO-UHFFFAOYSA-N
XLogP5.38
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.91
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-cyclohexylsulfinylthiophene-3-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-cyclohexylsulfinylthiophene-3-carbonitrile (CID 2819819) is 4-(4-chlorophenyl)-2-cyclohexylsulfinylthiophene-3-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-cyclohexylsulfinylthiophene-3-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2-cyclohexylsulfinylthiophene-3-carbonitrile is N#Cc1c(-c2ccc(Cl)cc2)csc1S(=O)C1CCCCC1.
What is the InChIKey of 4-(4-chlorophenyl)-2-cyclohexylsulfinylthiophene-3-carbonitrile?
The InChIKey is FFIREXREGJCEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNOS2/c18-13-8-6-12(7-9-13)16-11-21-17(15(16)10-19)22(20)14-4-2-1-3-5-14/h6-9,11,14H,1-5H2.
What are the key properties of 4-(4-chlorophenyl)-2-cyclohexylsulfinylthiophene-3-carbonitrile?
4-(4-chlorophenyl)-2-cyclohexylsulfinylthiophene-3-carbonitrile has a molecular weight of 349.91 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-cyclohexylsulfinylthiophene-3-carbonitrile is sourced from PubChem (CID 2819819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).