3-[1-(2,2-dimethylcyclopropyl)ethylsulfanyl]propanenitrile

C10H17NS — CID 126735386

IUPAC3-[1-(2,2-dimethylcyclopropyl)ethylsulfanyl]propanenitrile
SMILESCC(SCCC#N)C1CC1(C)C
InChIInChI=1S/C10H17NS/c1-8(12-6-4-5-11)9-7-10(9,2)3/h8-9H,4,6-7H2,1-3H3
InChIKeyZELGVKWSEOYFEN-UHFFFAOYSA-N
MW183.32 g/mol
LogP3.07
Rot. Bonds4

About 3-[1-(2,2-dimethylcyclopropyl)ethylsulfanyl]propanenitrile

3-[1-(2,2-dimethylcyclopropyl)ethylsulfanyl]propanenitrile (PubChem CID 126735386) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is 3-[1-(2,2-dimethylcyclopropyl)ethylsulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[1-(2,2-dimethylcyclopropyl)ethylsulfanyl]propanenitrile
PubChem CID126735386
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name3-[1-(2,2-dimethylcyclopropyl)ethylsulfanyl]propanenitrile
SMILESCC(SCCC#N)C1CC1(C)C
InChIInChI=1S/C10H17NS/c1-8(12-6-4-5-11)9-7-10(9,2)3/h8-9H,4,6-7H2,1-3H3
InChIKeyZELGVKWSEOYFEN-UHFFFAOYSA-N
XLogP3.07
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-dimethylcyclopropyl)ethylsulfanyl]propanenitrile?
The IUPAC name of 3-[1-(2,2-dimethylcyclopropyl)ethylsulfanyl]propanenitrile (CID 126735386) is 3-[1-(2,2-dimethylcyclopropyl)ethylsulfanyl]propanenitrile.
What is the SMILES notation for 3-[1-(2,2-dimethylcyclopropyl)ethylsulfanyl]propanenitrile?
The canonical SMILES for 3-[1-(2,2-dimethylcyclopropyl)ethylsulfanyl]propanenitrile is CC(SCCC#N)C1CC1(C)C.
What is the InChIKey of 3-[1-(2,2-dimethylcyclopropyl)ethylsulfanyl]propanenitrile?
The InChIKey is ZELGVKWSEOYFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS/c1-8(12-6-4-5-11)9-7-10(9,2)3/h8-9H,4,6-7H2,1-3H3.
What are the key properties of 3-[1-(2,2-dimethylcyclopropyl)ethylsulfanyl]propanenitrile?
3-[1-(2,2-dimethylcyclopropyl)ethylsulfanyl]propanenitrile has a molecular weight of 183.32 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-dimethylcyclopropyl)ethylsulfanyl]propanenitrile is sourced from PubChem (CID 126735386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).