2-butylsulfanylcyclopentane-1-carbonitrile

C10H17NS — CID 43615795

IUPAC2-butylsulfanylcyclopentane-1-carbonitrile
SMILESCCCCSC1CCCC1C#N
InChIInChI=1S/C10H17NS/c1-2-3-7-12-10-6-4-5-9(10)8-11/h9-10H,2-7H2,1H3
InChIKeyAAUCLSDHOGGGAG-UHFFFAOYSA-N
MW183.32 g/mol
LogP3.21
Rot. Bonds4

About 2-butylsulfanylcyclopentane-1-carbonitrile

2-butylsulfanylcyclopentane-1-carbonitrile (PubChem CID 43615795) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is 2-butylsulfanylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-butylsulfanylcyclopentane-1-carbonitrile
PubChem CID43615795
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name2-butylsulfanylcyclopentane-1-carbonitrile
SMILESCCCCSC1CCCC1C#N
InChIInChI=1S/C10H17NS/c1-2-3-7-12-10-6-4-5-9(10)8-11/h9-10H,2-7H2,1H3
InChIKeyAAUCLSDHOGGGAG-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
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 2-butylsulfanylcyclopentane-1-carbonitrile?
The IUPAC name of 2-butylsulfanylcyclopentane-1-carbonitrile (CID 43615795) is 2-butylsulfanylcyclopentane-1-carbonitrile.
What is the SMILES notation for 2-butylsulfanylcyclopentane-1-carbonitrile?
The canonical SMILES for 2-butylsulfanylcyclopentane-1-carbonitrile is CCCCSC1CCCC1C#N.
What is the InChIKey of 2-butylsulfanylcyclopentane-1-carbonitrile?
The InChIKey is AAUCLSDHOGGGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS/c1-2-3-7-12-10-6-4-5-9(10)8-11/h9-10H,2-7H2,1H3.
What are the key properties of 2-butylsulfanylcyclopentane-1-carbonitrile?
2-butylsulfanylcyclopentane-1-carbonitrile has a molecular weight of 183.32 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanylcyclopentane-1-carbonitrile is sourced from PubChem (CID 43615795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).