2-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylbutanedinitrile

C7H11FN2S — CID 131971201

IUPAC2-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylbutanedinitrile
SMILESCC(C#N)(CC#N)S(C)(C)F
InChIInChI=1S/C7H11FN2S/c1-7(6-10,4-5-9)11(2,3)8/h4H2,1-3H3
InChIKeyHCCBPNPUZXIRKN-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.13
Rot. Bonds2

About 2-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylbutanedinitrile

2-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylbutanedinitrile (PubChem CID 131971201) has the molecular formula C7H11FN2S and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylbutanedinitrile.

Molecular Properties

Compound Name2-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylbutanedinitrile
PubChem CID131971201
Molecular FormulaC7H11FN2S
Molecular Weight174.24 g/mol
Exact Mass174.06
IUPAC Name2-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylbutanedinitrile
SMILESCC(C#N)(CC#N)S(C)(C)F
InChIInChI=1S/C7H11FN2S/c1-7(6-10,4-5-9)11(2,3)8/h4H2,1-3H3
InChIKeyHCCBPNPUZXIRKN-UHFFFAOYSA-N
XLogP2.13
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylbutanedinitrile?
The IUPAC name of 2-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylbutanedinitrile (CID 131971201) is 2-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylbutanedinitrile.
What is the SMILES notation for 2-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylbutanedinitrile?
The canonical SMILES for 2-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylbutanedinitrile is CC(C#N)(CC#N)S(C)(C)F.
What is the InChIKey of 2-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylbutanedinitrile?
The InChIKey is HCCBPNPUZXIRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FN2S/c1-7(6-10,4-5-9)11(2,3)8/h4H2,1-3H3.
What are the key properties of 2-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylbutanedinitrile?
2-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylbutanedinitrile has a molecular weight of 174.24 g/mol, XLogP of 2.13, 2 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]-2-methylbutanedinitrile is sourced from PubChem (CID 131971201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).