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

C6H12FNS — CID 129214772

IUPAC3-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile
SMILESCC(CC#N)S(C)(C)F
InChIInChI=1S/C6H12FNS/c1-6(4-5-8)9(2,3)7/h6H,4H2,1-3H3
InChIKeyZJIFEUKHQHKMLA-UHFFFAOYSA-N
MW149.23 g/mol
LogP2.24
Rot. Bonds2

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

3-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile (PubChem CID 129214772) has the molecular formula C6H12FNS and a molecular weight of 149.23 g/mol. Its IUPAC name is 3-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile.

Molecular Properties

Compound Name3-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile
PubChem CID129214772
Molecular FormulaC6H12FNS
Molecular Weight149.23 g/mol
Exact Mass149.07
IUPAC Name3-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile
SMILESCC(CC#N)S(C)(C)F
InChIInChI=1S/C6H12FNS/c1-6(4-5-8)9(2,3)7/h6H,4H2,1-3H3
InChIKeyZJIFEUKHQHKMLA-UHFFFAOYSA-N
XLogP2.24
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.23
LogP ≤ 52.24
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]butanenitrile?
The IUPAC name of 3-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile (CID 129214772) is 3-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile.
What is the SMILES notation for 3-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile?
The canonical SMILES for 3-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile is CC(CC#N)S(C)(C)F.
What is the InChIKey of 3-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile?
The InChIKey is ZJIFEUKHQHKMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12FNS/c1-6(4-5-8)9(2,3)7/h6H,4H2,1-3H3.
What are the key properties of 3-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile?
3-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile has a molecular weight of 149.23 g/mol, XLogP of 2.24, 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]butanenitrile is sourced from PubChem (CID 129214772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).