2-cyanoethyl(dimethyl)sulfanium

C5H10NS+ — CID 102170155

IUPAC2-cyanoethyl(dimethyl)sulfanium
SMILESC[S+](C)CCC#N
InChIInChI=1S/C5H10NS/c1-7(2)5-3-4-6/h3,5H2,1-2H3/q+1
InChIKeyHAHKGTOLIMDWTR-UHFFFAOYSA-N
MW116.21 g/mol
LogP0.78
Rot. Bonds2

About 2-cyanoethyl(dimethyl)sulfanium

2-cyanoethyl(dimethyl)sulfanium (PubChem CID 102170155) has the molecular formula C5H10NS+ and a molecular weight of 116.21 g/mol. Its IUPAC name is 2-cyanoethyl(dimethyl)sulfanium.

Molecular Properties

Compound Name2-cyanoethyl(dimethyl)sulfanium
PubChem CID102170155
Molecular FormulaC5H10NS+
Molecular Weight116.21 g/mol
Exact Mass116.05
IUPAC Name2-cyanoethyl(dimethyl)sulfanium
SMILESC[S+](C)CCC#N
InChIInChI=1S/C5H10NS/c1-7(2)5-3-4-6/h3,5H2,1-2H3/q+1
InChIKeyHAHKGTOLIMDWTR-UHFFFAOYSA-N
XLogP0.78
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.21
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl(dimethyl)sulfanium?
The IUPAC name of 2-cyanoethyl(dimethyl)sulfanium (CID 102170155) is 2-cyanoethyl(dimethyl)sulfanium.
What is the SMILES notation for 2-cyanoethyl(dimethyl)sulfanium?
The canonical SMILES for 2-cyanoethyl(dimethyl)sulfanium is C[S+](C)CCC#N.
What is the InChIKey of 2-cyanoethyl(dimethyl)sulfanium?
The InChIKey is HAHKGTOLIMDWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10NS/c1-7(2)5-3-4-6/h3,5H2,1-2H3/q+1.
What are the key properties of 2-cyanoethyl(dimethyl)sulfanium?
2-cyanoethyl(dimethyl)sulfanium has a molecular weight of 116.21 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl(dimethyl)sulfanium is sourced from PubChem (CID 102170155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).