1-butan-2-ylsulfanylcyclopentane-1-carbonitrile

C10H17NS — CID 65137114

IUPAC1-butan-2-ylsulfanylcyclopentane-1-carbonitrile
SMILESCCC(C)SC1(C#N)CCCC1
InChIInChI=1S/C10H17NS/c1-3-9(2)12-10(8-11)6-4-5-7-10/h9H,3-7H2,1-2H3
InChIKeyQVJRELIVHJEYQK-UHFFFAOYSA-N
MW183.32 g/mol
LogP3.35
Rot. Bonds3

About 1-butan-2-ylsulfanylcyclopentane-1-carbonitrile

1-butan-2-ylsulfanylcyclopentane-1-carbonitrile (PubChem CID 65137114) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is 1-butan-2-ylsulfanylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-butan-2-ylsulfanylcyclopentane-1-carbonitrile
PubChem CID65137114
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name1-butan-2-ylsulfanylcyclopentane-1-carbonitrile
SMILESCCC(C)SC1(C#N)CCCC1
InChIInChI=1S/C10H17NS/c1-3-9(2)12-10(8-11)6-4-5-7-10/h9H,3-7H2,1-2H3
InChIKeyQVJRELIVHJEYQK-UHFFFAOYSA-N
XLogP3.35
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-butan-2-ylsulfanylspiro[3.4]octane-2-carbonitrile
CID 65136844
5-butan-2-ylsulfanylspiro[2.3]hexane-5-carbonitrile
CID 65137112
1-butan-2-ylsulfanylcyclopropane-1-carboxylic acid
CID 65137169
(1-butan-2-ylsulfanylcyclopentyl)methanamine
CID 65137491
1-methylsulfanylcyclobutane-1-carbonitrile
CID 65130992
2-ethylsulfanylspiro[3.6]decane-2-carbonitrile
CID 65130949
1-(1-hydroxy-2-methylbutyl)cyclopentane-1-carbonitrile
CID 79137087
1-(2-ethyl-1-hydroxybutyl)cycloheptane-1-carbonitrile
CID 79136082
3-ethyl-1-propan-2-ylsulfanylcyclobutane-1-carbonitrile
CID 65134146
1-(1-hydroxy-2-methylbutyl)cyclohexane-1-carbonitrile
CID 79131643
1-(1-hydroxy-2-methylbutyl)cycloheptane-1-carbonitrile
CID 79131876
3-butan-2-ylsulfanylthiolane-3-carboxylic acid
CID 82238790

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfanylcyclopentane-1-carbonitrile?
The IUPAC name of 1-butan-2-ylsulfanylcyclopentane-1-carbonitrile (CID 65137114) is 1-butan-2-ylsulfanylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-butan-2-ylsulfanylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-butan-2-ylsulfanylcyclopentane-1-carbonitrile is CCC(C)SC1(C#N)CCCC1.
What is the InChIKey of 1-butan-2-ylsulfanylcyclopentane-1-carbonitrile?
The InChIKey is QVJRELIVHJEYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS/c1-3-9(2)12-10(8-11)6-4-5-7-10/h9H,3-7H2,1-2H3.
What are the key properties of 1-butan-2-ylsulfanylcyclopentane-1-carbonitrile?
1-butan-2-ylsulfanylcyclopentane-1-carbonitrile has a molecular weight of 183.32 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfanylcyclopentane-1-carbonitrile is sourced from PubChem (CID 65137114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).