3-[fluoro(dimethyl)-λ4-sulfanyl]-3-methylbutanenitrile

C7H14FNS — CID 131971219

IUPAC3-[fluoro(dimethyl)-λ4-sulfanyl]-3-methylbutanenitrile
SMILESCC(C)(CC#N)S(C)(C)F
InChIInChI=1S/C7H14FNS/c1-7(2,5-6-9)10(3,4)8/h5H2,1-4H3
InChIKeyJLMMZTXKRSUEQS-UHFFFAOYSA-N
MW163.26 g/mol
LogP2.63
Rot. Bonds2

About 3-[fluoro(dimethyl)-λ4-sulfanyl]-3-methylbutanenitrile

3-[fluoro(dimethyl)-λ4-sulfanyl]-3-methylbutanenitrile (PubChem CID 131971219) has the molecular formula C7H14FNS and a molecular weight of 163.26 g/mol. Its IUPAC name is 3-[fluoro(dimethyl)-λ4-sulfanyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name3-[fluoro(dimethyl)-λ4-sulfanyl]-3-methylbutanenitrile
PubChem CID131971219
Molecular FormulaC7H14FNS
Molecular Weight163.26 g/mol
Exact Mass163.08
IUPAC Name3-[fluoro(dimethyl)-λ4-sulfanyl]-3-methylbutanenitrile
SMILESCC(C)(CC#N)S(C)(C)F
InChIInChI=1S/C7H14FNS/c1-7(2,5-6-9)10(3,4)8/h5H2,1-4H3
InChIKeyJLMMZTXKRSUEQS-UHFFFAOYSA-N
XLogP2.63
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[fluoro(dimethyl)-λ4-sulfanyl]-3-methylbutanenitrile?
The IUPAC name of 3-[fluoro(dimethyl)-λ4-sulfanyl]-3-methylbutanenitrile (CID 131971219) is 3-[fluoro(dimethyl)-λ4-sulfanyl]-3-methylbutanenitrile.
What is the SMILES notation for 3-[fluoro(dimethyl)-λ4-sulfanyl]-3-methylbutanenitrile?
The canonical SMILES for 3-[fluoro(dimethyl)-λ4-sulfanyl]-3-methylbutanenitrile is CC(C)(CC#N)S(C)(C)F.
What is the InChIKey of 3-[fluoro(dimethyl)-λ4-sulfanyl]-3-methylbutanenitrile?
The InChIKey is JLMMZTXKRSUEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14FNS/c1-7(2,5-6-9)10(3,4)8/h5H2,1-4H3.
What are the key properties of 3-[fluoro(dimethyl)-λ4-sulfanyl]-3-methylbutanenitrile?
3-[fluoro(dimethyl)-λ4-sulfanyl]-3-methylbutanenitrile has a molecular weight of 163.26 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[fluoro(dimethyl)-λ4-sulfanyl]-3-methylbutanenitrile is sourced from PubChem (CID 131971219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).