2-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]butanedinitrile

C7H11FN2S — CID 131971158

IUPAC2-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]butanedinitrile
SMILESCS(C)(F)CC(C#N)CC#N
InChIInChI=1S/C7H11FN2S/c1-11(2,8)6-7(5-10)3-4-9/h7H,3,6H2,1-2H3
InChIKeyWWYRXYNHFBAYLT-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.99
Rot. Bonds3

About 2-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]butanedinitrile

2-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]butanedinitrile (PubChem CID 131971158) has the molecular formula C7H11FN2S and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]butanedinitrile.

Molecular Properties

Compound Name2-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]butanedinitrile
PubChem CID131971158
Molecular FormulaC7H11FN2S
Molecular Weight174.24 g/mol
Exact Mass174.06
IUPAC Name2-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]butanedinitrile
SMILESCS(C)(F)CC(C#N)CC#N
InChIInChI=1S/C7H11FN2S/c1-11(2,8)6-7(5-10)3-4-9/h7H,3,6H2,1-2H3
InChIKeyWWYRXYNHFBAYLT-UHFFFAOYSA-N
XLogP1.99
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]butanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]butanedinitrile?
The IUPAC name of 2-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]butanedinitrile (CID 131971158) is 2-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]butanedinitrile.
What is the SMILES notation for 2-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]butanedinitrile?
The canonical SMILES for 2-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]butanedinitrile is CS(C)(F)CC(C#N)CC#N.
What is the InChIKey of 2-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]butanedinitrile?
The InChIKey is WWYRXYNHFBAYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FN2S/c1-11(2,8)6-7(5-10)3-4-9/h7H,3,6H2,1-2H3.
What are the key properties of 2-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]butanedinitrile?
2-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]butanedinitrile has a molecular weight of 174.24 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]butanedinitrile is sourced from PubChem (CID 131971158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).