4-cyclopentylsulfanylbenzene-1,2-dicarbonitrile

C13H12N2S — CID 71461239

IUPAC4-cyclopentylsulfanylbenzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(SC2CCCC2)cc1C#N
InChIInChI=1S/C13H12N2S/c14-8-10-5-6-13(7-11(10)9-15)16-12-3-1-2-4-12/h5-7,12H,1-4H2
InChIKeyKCAGYIIVLFWRQP-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.46
Rot. Bonds2

About 4-cyclopentylsulfanylbenzene-1,2-dicarbonitrile

4-cyclopentylsulfanylbenzene-1,2-dicarbonitrile (PubChem CID 71461239) has the molecular formula C13H12N2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 4-cyclopentylsulfanylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-cyclopentylsulfanylbenzene-1,2-dicarbonitrile
PubChem CID71461239
Molecular FormulaC13H12N2S
Molecular Weight228.32 g/mol
Exact Mass228.07
IUPAC Name4-cyclopentylsulfanylbenzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(SC2CCCC2)cc1C#N
InChIInChI=1S/C13H12N2S/c14-8-10-5-6-13(7-11(10)9-15)16-12-3-1-2-4-12/h5-7,12H,1-4H2
InChIKeyKCAGYIIVLFWRQP-UHFFFAOYSA-N
XLogP3.46
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentylsulfanylbenzene-1,2-dicarbonitrile?
The IUPAC name of 4-cyclopentylsulfanylbenzene-1,2-dicarbonitrile (CID 71461239) is 4-cyclopentylsulfanylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-cyclopentylsulfanylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-cyclopentylsulfanylbenzene-1,2-dicarbonitrile is N#Cc1ccc(SC2CCCC2)cc1C#N.
What is the InChIKey of 4-cyclopentylsulfanylbenzene-1,2-dicarbonitrile?
The InChIKey is KCAGYIIVLFWRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S/c14-8-10-5-6-13(7-11(10)9-15)16-12-3-1-2-4-12/h5-7,12H,1-4H2.
What are the key properties of 4-cyclopentylsulfanylbenzene-1,2-dicarbonitrile?
4-cyclopentylsulfanylbenzene-1,2-dicarbonitrile has a molecular weight of 228.32 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentylsulfanylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 71461239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).