3-methylsulfinylpropanenitrile

C4H7NOS — CID 12714614

IUPAC3-methylsulfinylpropanenitrile
SMILESCS(=O)CCC#N
InChIInChI=1S/C4H7NOS/c1-7(6)4-2-3-5/h2,4H2,1H3
InChIKeySWOYGFSKKVOVPQ-UHFFFAOYSA-N
MW117.17 g/mol
LogP0.28
Rot. Bonds2

About 3-methylsulfinylpropanenitrile

3-methylsulfinylpropanenitrile (PubChem CID 12714614) has the molecular formula C4H7NOS and a molecular weight of 117.17 g/mol. Its IUPAC name is 3-methylsulfinylpropanenitrile.

Molecular Properties

Compound Name3-methylsulfinylpropanenitrile
PubChem CID12714614
Molecular FormulaC4H7NOS
Molecular Weight117.17 g/mol
Exact Mass117.02
IUPAC Name3-methylsulfinylpropanenitrile
SMILESCS(=O)CCC#N
InChIInChI=1S/C4H7NOS/c1-7(6)4-2-3-5/h2,4H2,1H3
InChIKeySWOYGFSKKVOVPQ-UHFFFAOYSA-N
XLogP0.28
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.17
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfinylpropanenitrile?
The IUPAC name of 3-methylsulfinylpropanenitrile (CID 12714614) is 3-methylsulfinylpropanenitrile.
What is the SMILES notation for 3-methylsulfinylpropanenitrile?
The canonical SMILES for 3-methylsulfinylpropanenitrile is CS(=O)CCC#N.
What is the InChIKey of 3-methylsulfinylpropanenitrile?
The InChIKey is SWOYGFSKKVOVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NOS/c1-7(6)4-2-3-5/h2,4H2,1H3.
What are the key properties of 3-methylsulfinylpropanenitrile?
3-methylsulfinylpropanenitrile has a molecular weight of 117.17 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfinylpropanenitrile is sourced from PubChem (CID 12714614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).