2-(3-ethylsulfanylcyclohexylidene)propanedinitrile

C11H14N2S — CID 71383664

IUPAC2-(3-ethylsulfanylcyclohexylidene)propanedinitrile
SMILESCCSC1CCCC(=C(C#N)C#N)C1
InChIInChI=1S/C11H14N2S/c1-2-14-11-5-3-4-9(6-11)10(7-12)8-13/h11H,2-6H2,1H3
InChIKeyQXQNDUIPLNAWTR-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.03
Rot. Bonds2

About 2-(3-ethylsulfanylcyclohexylidene)propanedinitrile

2-(3-ethylsulfanylcyclohexylidene)propanedinitrile (PubChem CID 71383664) has the molecular formula C11H14N2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-(3-ethylsulfanylcyclohexylidene)propanedinitrile.

Molecular Properties

Compound Name2-(3-ethylsulfanylcyclohexylidene)propanedinitrile
PubChem CID71383664
Molecular FormulaC11H14N2S
Molecular Weight206.31 g/mol
Exact Mass206.09
IUPAC Name2-(3-ethylsulfanylcyclohexylidene)propanedinitrile
SMILESCCSC1CCCC(=C(C#N)C#N)C1
InChIInChI=1S/C11H14N2S/c1-2-14-11-5-3-4-9(6-11)10(7-12)8-13/h11H,2-6H2,1H3
InChIKeyQXQNDUIPLNAWTR-UHFFFAOYSA-N
XLogP3.03
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanylcyclohexylidene)propanedinitrile?
The IUPAC name of 2-(3-ethylsulfanylcyclohexylidene)propanedinitrile (CID 71383664) is 2-(3-ethylsulfanylcyclohexylidene)propanedinitrile.
What is the SMILES notation for 2-(3-ethylsulfanylcyclohexylidene)propanedinitrile?
The canonical SMILES for 2-(3-ethylsulfanylcyclohexylidene)propanedinitrile is CCSC1CCCC(=C(C#N)C#N)C1.
What is the InChIKey of 2-(3-ethylsulfanylcyclohexylidene)propanedinitrile?
The InChIKey is QXQNDUIPLNAWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S/c1-2-14-11-5-3-4-9(6-11)10(7-12)8-13/h11H,2-6H2,1H3.
What are the key properties of 2-(3-ethylsulfanylcyclohexylidene)propanedinitrile?
2-(3-ethylsulfanylcyclohexylidene)propanedinitrile has a molecular weight of 206.31 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanylcyclohexylidene)propanedinitrile is sourced from PubChem (CID 71383664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).