5-methylsulfanylcyclohepta-1,3,5-triene-1-carbonitrile

C9H9NS — CID 142242559

IUPAC5-methylsulfanylcyclohepta-1,3,5-triene-1-carbonitrile
SMILESCSC1=CCC(C#N)=CC=C1
InChIInChI=1S/C9H9NS/c1-11-9-4-2-3-8(7-10)5-6-9/h2-4,6H,5H2,1H3
InChIKeyCPKHPEAKSYGJSN-UHFFFAOYSA-N
MW163.24 g/mol
LogP2.64
Rot. Bonds1

About 5-methylsulfanylcyclohepta-1,3,5-triene-1-carbonitrile

5-methylsulfanylcyclohepta-1,3,5-triene-1-carbonitrile (PubChem CID 142242559) has the molecular formula C9H9NS and a molecular weight of 163.24 g/mol. Its IUPAC name is 5-methylsulfanylcyclohepta-1,3,5-triene-1-carbonitrile.

Molecular Properties

Compound Name5-methylsulfanylcyclohepta-1,3,5-triene-1-carbonitrile
PubChem CID142242559
Molecular FormulaC9H9NS
Molecular Weight163.24 g/mol
Exact Mass163.05
IUPAC Name5-methylsulfanylcyclohepta-1,3,5-triene-1-carbonitrile
SMILESCSC1=CCC(C#N)=CC=C1
InChIInChI=1S/C9H9NS/c1-11-9-4-2-3-8(7-10)5-6-9/h2-4,6H,5H2,1H3
InChIKeyCPKHPEAKSYGJSN-UHFFFAOYSA-N
XLogP2.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanylcyclohepta-1,3,5-triene-1-carbonitrile?
The IUPAC name of 5-methylsulfanylcyclohepta-1,3,5-triene-1-carbonitrile (CID 142242559) is 5-methylsulfanylcyclohepta-1,3,5-triene-1-carbonitrile.
What is the SMILES notation for 5-methylsulfanylcyclohepta-1,3,5-triene-1-carbonitrile?
The canonical SMILES for 5-methylsulfanylcyclohepta-1,3,5-triene-1-carbonitrile is CSC1=CCC(C#N)=CC=C1.
What is the InChIKey of 5-methylsulfanylcyclohepta-1,3,5-triene-1-carbonitrile?
The InChIKey is CPKHPEAKSYGJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-11-9-4-2-3-8(7-10)5-6-9/h2-4,6H,5H2,1H3.
What are the key properties of 5-methylsulfanylcyclohepta-1,3,5-triene-1-carbonitrile?
5-methylsulfanylcyclohepta-1,3,5-triene-1-carbonitrile has a molecular weight of 163.24 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanylcyclohepta-1,3,5-triene-1-carbonitrile is sourced from PubChem (CID 142242559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).