3-methyl-2-sulfanylbutanenitrile

C5H9NS — CID 144612060

IUPAC3-methyl-2-sulfanylbutanenitrile
SMILESCC(C)C(S)C#N
InChIInChI=1S/C5H9NS/c1-4(2)5(7)3-6/h4-5,7H,1-2H3
InChIKeyCXWUTLYMIQZRIB-UHFFFAOYSA-N
MW115.20 g/mol
LogP1.46
Rot. Bonds1

About 3-methyl-2-sulfanylbutanenitrile

3-methyl-2-sulfanylbutanenitrile (PubChem CID 144612060) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is 3-methyl-2-sulfanylbutanenitrile.

Molecular Properties

Compound Name3-methyl-2-sulfanylbutanenitrile
PubChem CID144612060
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC Name3-methyl-2-sulfanylbutanenitrile
SMILESCC(C)C(S)C#N
InChIInChI=1S/C5H9NS/c1-4(2)5(7)3-6/h4-5,7H,1-2H3
InChIKeyCXWUTLYMIQZRIB-UHFFFAOYSA-N
XLogP1.46
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.20
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-sulfanylpent-4-ynenitrile
CID 161154666
5-methyl-4-sulfanylhexanenitrile
CID 134606698
hydron;bis(2-methylpropanenitrile)
CID 174938927
2-methylpropanedinitrile
CID 19425
azane;bis(2-methylpropanenitrile)
CID 146171697
2-(3-methylbutan-2-yl)propanedinitrile
CID 11788325
(2S)-2-(15N)azanyl-3-methylbutanenitrile
CID 101019785
2,4-dimethyl-3-propan-2-ylpentanenitrile
CID 59610837
2-methyl-5-sulfanylhexanenitrile
CID 123379431
azane;bis(2,4-bis(sulfanyl)pentanenitrile)
CID 159728471
2-chloro-2-sulfanylacetonitrile
CID 142657547
2-amino-2-sulfanylacetonitrile
CID 57435249

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-sulfanylbutanenitrile?
The IUPAC name of 3-methyl-2-sulfanylbutanenitrile (CID 144612060) is 3-methyl-2-sulfanylbutanenitrile.
What is the SMILES notation for 3-methyl-2-sulfanylbutanenitrile?
The canonical SMILES for 3-methyl-2-sulfanylbutanenitrile is CC(C)C(S)C#N.
What is the InChIKey of 3-methyl-2-sulfanylbutanenitrile?
The InChIKey is CXWUTLYMIQZRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS/c1-4(2)5(7)3-6/h4-5,7H,1-2H3.
What are the key properties of 3-methyl-2-sulfanylbutanenitrile?
3-methyl-2-sulfanylbutanenitrile has a molecular weight of 115.20 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-sulfanylbutanenitrile is sourced from PubChem (CID 144612060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).