2,3-dimethyl-2-sulfanylbutanenitrile

C6H11NS — CID 87301570

IUPAC2,3-dimethyl-2-sulfanylbutanenitrile
SMILESCC(C)C(C)(S)C#N
InChIInChI=1S/C6H11NS/c1-5(2)6(3,8)4-7/h5,8H,1-3H3
InChIKeyQLYYPZAMMQIKAY-UHFFFAOYSA-N
MW129.23 g/mol
LogP1.85
Rot. Bonds1

About 2,3-dimethyl-2-sulfanylbutanenitrile

2,3-dimethyl-2-sulfanylbutanenitrile (PubChem CID 87301570) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is 2,3-dimethyl-2-sulfanylbutanenitrile.

Molecular Properties

Compound Name2,3-dimethyl-2-sulfanylbutanenitrile
PubChem CID87301570
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name2,3-dimethyl-2-sulfanylbutanenitrile
SMILESCC(C)C(C)(S)C#N
InChIInChI=1S/C6H11NS/c1-5(2)6(3,8)4-7/h5,8H,1-3H3
InChIKeyQLYYPZAMMQIKAY-UHFFFAOYSA-N
XLogP1.85
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 51.85
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 2,3-dimethyl-2-sulfanylbutanenitrile?
The IUPAC name of 2,3-dimethyl-2-sulfanylbutanenitrile (CID 87301570) is 2,3-dimethyl-2-sulfanylbutanenitrile.
What is the SMILES notation for 2,3-dimethyl-2-sulfanylbutanenitrile?
The canonical SMILES for 2,3-dimethyl-2-sulfanylbutanenitrile is CC(C)C(C)(S)C#N.
What is the InChIKey of 2,3-dimethyl-2-sulfanylbutanenitrile?
The InChIKey is QLYYPZAMMQIKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS/c1-5(2)6(3,8)4-7/h5,8H,1-3H3.
What are the key properties of 2,3-dimethyl-2-sulfanylbutanenitrile?
2,3-dimethyl-2-sulfanylbutanenitrile has a molecular weight of 129.23 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-sulfanylbutanenitrile is sourced from PubChem (CID 87301570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).