3-methyl-4-sulfanylbutanenitrile

C5H9NS — CID 57098048

IUPAC3-methyl-4-sulfanylbutanenitrile
SMILESCC(CS)CC#N
InChIInChI=1S/C5H9NS/c1-5(4-7)2-3-6/h5,7H,2,4H2,1H3
InChIKeyDSBNUQKXPMPWDX-UHFFFAOYSA-N
MW115.20 g/mol
LogP1.47
Rot. Bonds2

About 3-methyl-4-sulfanylbutanenitrile

3-methyl-4-sulfanylbutanenitrile (PubChem CID 57098048) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is 3-methyl-4-sulfanylbutanenitrile.

Molecular Properties

Compound Name3-methyl-4-sulfanylbutanenitrile
PubChem CID57098048
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC Name3-methyl-4-sulfanylbutanenitrile
SMILESCC(CS)CC#N
InChIInChI=1S/C5H9NS/c1-5(4-7)2-3-6/h5,7H,2,4H2,1H3
InChIKeyDSBNUQKXPMPWDX-UHFFFAOYSA-N
XLogP1.47
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.20
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-sulfanylbutanenitrile?
The IUPAC name of 3-methyl-4-sulfanylbutanenitrile (CID 57098048) is 3-methyl-4-sulfanylbutanenitrile.
What is the SMILES notation for 3-methyl-4-sulfanylbutanenitrile?
The canonical SMILES for 3-methyl-4-sulfanylbutanenitrile is CC(CS)CC#N.
What is the InChIKey of 3-methyl-4-sulfanylbutanenitrile?
The InChIKey is DSBNUQKXPMPWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS/c1-5(4-7)2-3-6/h5,7H,2,4H2,1H3.
What are the key properties of 3-methyl-4-sulfanylbutanenitrile?
3-methyl-4-sulfanylbutanenitrile has a molecular weight of 115.20 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-sulfanylbutanenitrile is sourced from PubChem (CID 57098048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).