4-(3-methylbutylsulfanyl)benzene-1,2-dicarbonitrile

C13H14N2S — CID 71462972

IUPAC4-(3-methylbutylsulfanyl)benzene-1,2-dicarbonitrile
SMILESCC(C)CCSc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C13H14N2S/c1-10(2)5-6-16-13-4-3-11(8-14)12(7-13)9-15/h3-4,7,10H,5-6H2,1-2H3
InChIKeyLOFGBGBCVMZHMR-UHFFFAOYSA-N
MW230.34 g/mol
LogP3.57
Rot. Bonds4

About 4-(3-methylbutylsulfanyl)benzene-1,2-dicarbonitrile

4-(3-methylbutylsulfanyl)benzene-1,2-dicarbonitrile (PubChem CID 71462972) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 4-(3-methylbutylsulfanyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(3-methylbutylsulfanyl)benzene-1,2-dicarbonitrile
PubChem CID71462972
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name4-(3-methylbutylsulfanyl)benzene-1,2-dicarbonitrile
SMILESCC(C)CCSc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C13H14N2S/c1-10(2)5-6-16-13-4-3-11(8-14)12(7-13)9-15/h3-4,7,10H,5-6H2,1-2H3
InChIKeyLOFGBGBCVMZHMR-UHFFFAOYSA-N
XLogP3.57
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutylsulfanyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(3-methylbutylsulfanyl)benzene-1,2-dicarbonitrile (CID 71462972) is 4-(3-methylbutylsulfanyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(3-methylbutylsulfanyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(3-methylbutylsulfanyl)benzene-1,2-dicarbonitrile is CC(C)CCSc1ccc(C#N)c(C#N)c1.
What is the InChIKey of 4-(3-methylbutylsulfanyl)benzene-1,2-dicarbonitrile?
The InChIKey is LOFGBGBCVMZHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S/c1-10(2)5-6-16-13-4-3-11(8-14)12(7-13)9-15/h3-4,7,10H,5-6H2,1-2H3.
What are the key properties of 4-(3-methylbutylsulfanyl)benzene-1,2-dicarbonitrile?
4-(3-methylbutylsulfanyl)benzene-1,2-dicarbonitrile has a molecular weight of 230.34 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutylsulfanyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 71462972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).