3-(1-cyanopropan-2-ylsulfanyl)butanenitrile

C8H12N2S — CID 131859837

IUPAC3-(1-cyanopropan-2-ylsulfanyl)butanenitrile
SMILESCC(CC#N)SC(C)CC#N
InChIInChI=1S/C8H12N2S/c1-7(3-5-9)11-8(2)4-6-10/h7-8H,3-4H2,1-2H3
InChIKeyNHLZZLOLIYSUOY-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.32
Rot. Bonds4

About 3-(1-cyanopropan-2-ylsulfanyl)butanenitrile

3-(1-cyanopropan-2-ylsulfanyl)butanenitrile (PubChem CID 131859837) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is 3-(1-cyanopropan-2-ylsulfanyl)butanenitrile.

Molecular Properties

Compound Name3-(1-cyanopropan-2-ylsulfanyl)butanenitrile
PubChem CID131859837
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC Name3-(1-cyanopropan-2-ylsulfanyl)butanenitrile
SMILESCC(CC#N)SC(C)CC#N
InChIInChI=1S/C8H12N2S/c1-7(3-5-9)11-8(2)4-6-10/h7-8H,3-4H2,1-2H3
InChIKeyNHLZZLOLIYSUOY-UHFFFAOYSA-N
XLogP2.32
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-aminobutanenitrile
CID 51418887
1-cyanopropan-2-yl(triethyl)azanium tetrafluoroborate
CID 162515372
3-(5-methylpyrimidin-2-yl)sulfanylbutanenitrile
CID 61383128
3-methyl-4-sulfanylbutanenitrile
CID 57098048
(3S)-4-bromo-3-methylbutanenitrile
CID 14216279
cyanomethyl(trimethyl)phosphanium;yttrium
CID 158817041
3-[(2-chlorophenyl)methylsulfanyl]butanenitrile
CID 103288480
3-(1,3-thiazol-2-ylsulfanyl)butanenitrile
CID 61220077
4,4,4-trifluoro-3-methylbutanenitrile
CID 83681754
(3S)-3-(propan-2-ylamino)butanenitrile
CID 93383160
(3R)-3-(ethylamino)butanenitrile
CID 93383163
(3S)-4-methoxy-3-methylbutanenitrile
CID 87592746

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyanopropan-2-ylsulfanyl)butanenitrile?
The IUPAC name of 3-(1-cyanopropan-2-ylsulfanyl)butanenitrile (CID 131859837) is 3-(1-cyanopropan-2-ylsulfanyl)butanenitrile.
What is the SMILES notation for 3-(1-cyanopropan-2-ylsulfanyl)butanenitrile?
The canonical SMILES for 3-(1-cyanopropan-2-ylsulfanyl)butanenitrile is CC(CC#N)SC(C)CC#N.
What is the InChIKey of 3-(1-cyanopropan-2-ylsulfanyl)butanenitrile?
The InChIKey is NHLZZLOLIYSUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S/c1-7(3-5-9)11-8(2)4-6-10/h7-8H,3-4H2,1-2H3.
What are the key properties of 3-(1-cyanopropan-2-ylsulfanyl)butanenitrile?
3-(1-cyanopropan-2-ylsulfanyl)butanenitrile has a molecular weight of 168.26 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyanopropan-2-ylsulfanyl)butanenitrile is sourced from PubChem (CID 131859837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).