4-(4-chlorophenyl)-2-propan-2-ylsulfanylthiophene-3-carbonitrile

C14H12ClNS2 — CID 619735

IUPAC4-(4-chlorophenyl)-2-propan-2-ylsulfanylthiophene-3-carbonitrile
SMILESCC(C)Sc1scc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C14H12ClNS2/c1-9(2)18-14-12(7-16)13(8-17-14)10-3-5-11(15)6-4-10/h3-6,8-9H,1-2H3
InChIKeyYHVQHEVTUSURFH-UHFFFAOYSA-N
MW293.84 g/mol
LogP5.44
Rot. Bonds3

About 4-(4-chlorophenyl)-2-propan-2-ylsulfanylthiophene-3-carbonitrile

4-(4-chlorophenyl)-2-propan-2-ylsulfanylthiophene-3-carbonitrile (PubChem CID 619735) has the molecular formula C14H12ClNS2 and a molecular weight of 293.84 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-propan-2-ylsulfanylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-propan-2-ylsulfanylthiophene-3-carbonitrile
PubChem CID619735
Molecular FormulaC14H12ClNS2
Molecular Weight293.84 g/mol
Exact Mass293.01
IUPAC Name4-(4-chlorophenyl)-2-propan-2-ylsulfanylthiophene-3-carbonitrile
SMILESCC(C)Sc1scc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C14H12ClNS2/c1-9(2)18-14-12(7-16)13(8-17-14)10-3-5-11(15)6-4-10/h3-6,8-9H,1-2H3
InChIKeyYHVQHEVTUSURFH-UHFFFAOYSA-N
XLogP5.44
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.84
LogP ≤ 55.44
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-propan-2-ylsulfanylthiophene-3-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-propan-2-ylsulfanylthiophene-3-carbonitrile (CID 619735) is 4-(4-chlorophenyl)-2-propan-2-ylsulfanylthiophene-3-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-propan-2-ylsulfanylthiophene-3-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2-propan-2-ylsulfanylthiophene-3-carbonitrile is CC(C)Sc1scc(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of 4-(4-chlorophenyl)-2-propan-2-ylsulfanylthiophene-3-carbonitrile?
The InChIKey is YHVQHEVTUSURFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNS2/c1-9(2)18-14-12(7-16)13(8-17-14)10-3-5-11(15)6-4-10/h3-6,8-9H,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-2-propan-2-ylsulfanylthiophene-3-carbonitrile?
4-(4-chlorophenyl)-2-propan-2-ylsulfanylthiophene-3-carbonitrile has a molecular weight of 293.84 g/mol, XLogP of 5.44, 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-propan-2-ylsulfanylthiophene-3-carbonitrile is sourced from PubChem (CID 619735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).