1-cyanopropyl(oxo)sulfanium

C4H6NOS+ — CID 174531591

IUPAC1-cyanopropyl(oxo)sulfanium
SMILESCCC(C#N)[S+]=O
InChIInChI=1S/C4H6NOS/c1-2-4(3-5)7-6/h4H,2H2,1H3/q+1
InChIKeyFHAMVJDUEDFHQF-UHFFFAOYSA-N
MW116.16 g/mol
LogP0.72
Rot. Bonds2

About 1-cyanopropyl(oxo)sulfanium

1-cyanopropyl(oxo)sulfanium (PubChem CID 174531591) has the molecular formula C4H6NOS+ and a molecular weight of 116.16 g/mol. Its IUPAC name is 1-cyanopropyl(oxo)sulfanium.

Molecular Properties

Compound Name1-cyanopropyl(oxo)sulfanium
PubChem CID174531591
Molecular FormulaC4H6NOS+
Molecular Weight116.16 g/mol
Exact Mass116.02
IUPAC Name1-cyanopropyl(oxo)sulfanium
SMILESCCC(C#N)[S+]=O
InChIInChI=1S/C4H6NOS/c1-2-4(3-5)7-6/h4H,2H2,1H3/q+1
InChIKeyFHAMVJDUEDFHQF-UHFFFAOYSA-N
XLogP0.72
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(oxomethyl)butanenitrile
CID 102206896
(2S)-2-formylbutanenitrile
CID 93296310
butane-1,1,1,2-tetracarbonitrile
CID 175145346
chloro-dicyano-ethylphosphanium
CID 87318845
2-selanylbutanenitrile
CID 175358380
sodium 2-methylbutanenitrile
CID 23346888
2-ethylpropane-1,1,3,3-tetracarbonitrile
CID 14615450
propan-2-yl 2-cyanobutanoate
CID 14919504
2-isocyanatobutanenitrile
CID 82885610
butane;2-cyanopropanoic acid
CID 87498788
2-(pyridine-4-carbonyl)butanenitrile
CID 43670500
(2-cyanobutanoylamino)urea
CID 14198973

Frequently Asked Questions

What is the IUPAC name of 1-cyanopropyl(oxo)sulfanium?
The IUPAC name of 1-cyanopropyl(oxo)sulfanium (CID 174531591) is 1-cyanopropyl(oxo)sulfanium.
What is the SMILES notation for 1-cyanopropyl(oxo)sulfanium?
The canonical SMILES for 1-cyanopropyl(oxo)sulfanium is CCC(C#N)[S+]=O.
What is the InChIKey of 1-cyanopropyl(oxo)sulfanium?
The InChIKey is FHAMVJDUEDFHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6NOS/c1-2-4(3-5)7-6/h4H,2H2,1H3/q+1.
What are the key properties of 1-cyanopropyl(oxo)sulfanium?
1-cyanopropyl(oxo)sulfanium has a molecular weight of 116.16 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanopropyl(oxo)sulfanium is sourced from PubChem (CID 174531591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).