2-butan-2-ylsulfanyl-2-cycloheptylacetonitrile

C13H23NS — CID 82932232

IUPAC2-butan-2-ylsulfanyl-2-cycloheptylacetonitrile
SMILESCCC(C)SC(C#N)C1CCCCCC1
InChIInChI=1S/C13H23NS/c1-3-11(2)15-13(10-14)12-8-6-4-5-7-9-12/h11-13H,3-9H2,1-2H3
InChIKeyVJDPPUHQTMQZTH-UHFFFAOYSA-N
MW225.40 g/mol
LogP4.38
Rot. Bonds4

About 2-butan-2-ylsulfanyl-2-cycloheptylacetonitrile

2-butan-2-ylsulfanyl-2-cycloheptylacetonitrile (PubChem CID 82932232) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-2-cycloheptylacetonitrile.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-2-cycloheptylacetonitrile
PubChem CID82932232
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC Name2-butan-2-ylsulfanyl-2-cycloheptylacetonitrile
SMILESCCC(C)SC(C#N)C1CCCCCC1
InChIInChI=1S/C13H23NS/c1-3-11(2)15-13(10-14)12-8-6-4-5-7-9-12/h11-13H,3-9H2,1-2H3
InChIKeyVJDPPUHQTMQZTH-UHFFFAOYSA-N
XLogP4.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-cyclohexyl-2-(2-hydroxyethylsulfanyl)acetonitrile
CID 100977712
butan-2-ylcyclohexadecane
CID 123713671
(3R)-3-cyclopentylbutanenitrile
CID 142587124
2-cyclohexylpentanenitrile
CID 20506214
(2R)-2-cyclohexyl-2-(oxan-4-ylsulfanyl)acetonitrile
CID 124573312
butan-2-ylcyclohexane;ethane
CID 143005290
2-cyclohexylpropanedinitrile
CID 11171058
butan-2-ylcyclohexane;ethane;propane
CID 143477078
2-[[(1R)-1-cyclohexylethyl]amino]acetonitrile
CID 81385869
propane;propan-2-ylcyclopentane
CID 91615250
2-cyclohexyl-2-(propylamino)acetonitrile
CID 43115221
2-cyclohexylpropanedinitrile;methane
CID 142914800

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-2-cycloheptylacetonitrile?
The IUPAC name of 2-butan-2-ylsulfanyl-2-cycloheptylacetonitrile (CID 82932232) is 2-butan-2-ylsulfanyl-2-cycloheptylacetonitrile.
What is the SMILES notation for 2-butan-2-ylsulfanyl-2-cycloheptylacetonitrile?
The canonical SMILES for 2-butan-2-ylsulfanyl-2-cycloheptylacetonitrile is CCC(C)SC(C#N)C1CCCCCC1.
What is the InChIKey of 2-butan-2-ylsulfanyl-2-cycloheptylacetonitrile?
The InChIKey is VJDPPUHQTMQZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-3-11(2)15-13(10-14)12-8-6-4-5-7-9-12/h11-13H,3-9H2,1-2H3.
What are the key properties of 2-butan-2-ylsulfanyl-2-cycloheptylacetonitrile?
2-butan-2-ylsulfanyl-2-cycloheptylacetonitrile has a molecular weight of 225.40 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-2-cycloheptylacetonitrile is sourced from PubChem (CID 82932232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).