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

C9H15FN2S — CID 131971315

IUPAC2-[fluoro(dimethyl)-λ4-sulfanyl]-2-propylbutanedinitrile
SMILESCCCC(C#N)(CC#N)S(C)(C)F
InChIInChI=1S/C9H15FN2S/c1-4-5-9(8-12,6-7-11)13(2,3)10/h4-6H2,1-3H3
InChIKeyICXBZVOEOQAYCS-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.91
Rot. Bonds4

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

2-[fluoro(dimethyl)-λ4-sulfanyl]-2-propylbutanedinitrile (PubChem CID 131971315) has the molecular formula C9H15FN2S and a molecular weight of 202.30 g/mol. Its IUPAC name is 2-[fluoro(dimethyl)-λ4-sulfanyl]-2-propylbutanedinitrile.

Molecular Properties

Compound Name2-[fluoro(dimethyl)-λ4-sulfanyl]-2-propylbutanedinitrile
PubChem CID131971315
Molecular FormulaC9H15FN2S
Molecular Weight202.30 g/mol
Exact Mass202.09
IUPAC Name2-[fluoro(dimethyl)-λ4-sulfanyl]-2-propylbutanedinitrile
SMILESCCCC(C#N)(CC#N)S(C)(C)F
InChIInChI=1S/C9H15FN2S/c1-4-5-9(8-12,6-7-11)13(2,3)10/h4-6H2,1-3H3
InChIKeyICXBZVOEOQAYCS-UHFFFAOYSA-N
XLogP2.91
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.91
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-propylbutanedinitrile?
The IUPAC name of 2-[fluoro(dimethyl)-λ4-sulfanyl]-2-propylbutanedinitrile (CID 131971315) is 2-[fluoro(dimethyl)-λ4-sulfanyl]-2-propylbutanedinitrile.
What is the SMILES notation for 2-[fluoro(dimethyl)-λ4-sulfanyl]-2-propylbutanedinitrile?
The canonical SMILES for 2-[fluoro(dimethyl)-λ4-sulfanyl]-2-propylbutanedinitrile is CCCC(C#N)(CC#N)S(C)(C)F.
What is the InChIKey of 2-[fluoro(dimethyl)-λ4-sulfanyl]-2-propylbutanedinitrile?
The InChIKey is ICXBZVOEOQAYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN2S/c1-4-5-9(8-12,6-7-11)13(2,3)10/h4-6H2,1-3H3.
What are the key properties of 2-[fluoro(dimethyl)-λ4-sulfanyl]-2-propylbutanedinitrile?
2-[fluoro(dimethyl)-λ4-sulfanyl]-2-propylbutanedinitrile has a molecular weight of 202.30 g/mol, XLogP of 2.91, 4 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-propylbutanedinitrile is sourced from PubChem (CID 131971315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).