3-methyl-4-nitroso-3-sulfanylbutanenitrile

C5H8N2OS — CID 129017696

IUPAC3-methyl-4-nitroso-3-sulfanylbutanenitrile
SMILESCC(S)(CC#N)CN=O
InChIInChI=1S/C5H8N2OS/c1-5(9,2-3-6)4-7-8/h9H,2,4H2,1H3
InChIKeyLYHLWKACZASAGB-UHFFFAOYSA-N
MW144.20 g/mol
LogP1.35
Rot. Bonds3

About 3-methyl-4-nitroso-3-sulfanylbutanenitrile

3-methyl-4-nitroso-3-sulfanylbutanenitrile (PubChem CID 129017696) has the molecular formula C5H8N2OS and a molecular weight of 144.20 g/mol. Its IUPAC name is 3-methyl-4-nitroso-3-sulfanylbutanenitrile.

Molecular Properties

Compound Name3-methyl-4-nitroso-3-sulfanylbutanenitrile
PubChem CID129017696
Molecular FormulaC5H8N2OS
Molecular Weight144.20 g/mol
Exact Mass144.04
IUPAC Name3-methyl-4-nitroso-3-sulfanylbutanenitrile
SMILESCC(S)(CC#N)CN=O
InChIInChI=1S/C5H8N2OS/c1-5(9,2-3-6)4-7-8/h9H,2,4H2,1H3
InChIKeyLYHLWKACZASAGB-UHFFFAOYSA-N
XLogP1.35
TPSA53.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.20
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-nitroso-3-sulfanylbutanenitrile?
The IUPAC name of 3-methyl-4-nitroso-3-sulfanylbutanenitrile (CID 129017696) is 3-methyl-4-nitroso-3-sulfanylbutanenitrile.
What is the SMILES notation for 3-methyl-4-nitroso-3-sulfanylbutanenitrile?
The canonical SMILES for 3-methyl-4-nitroso-3-sulfanylbutanenitrile is CC(S)(CC#N)CN=O.
What is the InChIKey of 3-methyl-4-nitroso-3-sulfanylbutanenitrile?
The InChIKey is LYHLWKACZASAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2OS/c1-5(9,2-3-6)4-7-8/h9H,2,4H2,1H3.
What are the key properties of 3-methyl-4-nitroso-3-sulfanylbutanenitrile?
3-methyl-4-nitroso-3-sulfanylbutanenitrile has a molecular weight of 144.20 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitroso-3-sulfanylbutanenitrile is sourced from PubChem (CID 129017696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).