2-[1-[fluoro(dimethyl)-λ4-sulfanyl]ethyl]pentanedinitrile

C9H15FN2S — CID 131971307

IUPAC2-[1-[fluoro(dimethyl)-λ4-sulfanyl]ethyl]pentanedinitrile
SMILESCC(C(C#N)CCC#N)S(C)(C)F
InChIInChI=1S/C9H15FN2S/c1-8(13(2,3)10)9(7-12)5-4-6-11/h8-9H,4-5H2,1-3H3
InChIKeyIBGJMGWVQXZAOG-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.77
Rot. Bonds4

About 2-[1-[fluoro(dimethyl)-λ4-sulfanyl]ethyl]pentanedinitrile

2-[1-[fluoro(dimethyl)-λ4-sulfanyl]ethyl]pentanedinitrile (PubChem CID 131971307) has the molecular formula C9H15FN2S and a molecular weight of 202.30 g/mol. Its IUPAC name is 2-[1-[fluoro(dimethyl)-λ4-sulfanyl]ethyl]pentanedinitrile.

Molecular Properties

Compound Name2-[1-[fluoro(dimethyl)-λ4-sulfanyl]ethyl]pentanedinitrile
PubChem CID131971307
Molecular FormulaC9H15FN2S
Molecular Weight202.30 g/mol
Exact Mass202.09
IUPAC Name2-[1-[fluoro(dimethyl)-λ4-sulfanyl]ethyl]pentanedinitrile
SMILESCC(C(C#N)CCC#N)S(C)(C)F
InChIInChI=1S/C9H15FN2S/c1-8(13(2,3)10)9(7-12)5-4-6-11/h8-9H,4-5H2,1-3H3
InChIKeyIBGJMGWVQXZAOG-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[fluoro(dimethyl)-λ4-sulfanyl]ethyl]pentanedinitrile?
The IUPAC name of 2-[1-[fluoro(dimethyl)-λ4-sulfanyl]ethyl]pentanedinitrile (CID 131971307) is 2-[1-[fluoro(dimethyl)-λ4-sulfanyl]ethyl]pentanedinitrile.
What is the SMILES notation for 2-[1-[fluoro(dimethyl)-λ4-sulfanyl]ethyl]pentanedinitrile?
The canonical SMILES for 2-[1-[fluoro(dimethyl)-λ4-sulfanyl]ethyl]pentanedinitrile is CC(C(C#N)CCC#N)S(C)(C)F.
What is the InChIKey of 2-[1-[fluoro(dimethyl)-λ4-sulfanyl]ethyl]pentanedinitrile?
The InChIKey is IBGJMGWVQXZAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN2S/c1-8(13(2,3)10)9(7-12)5-4-6-11/h8-9H,4-5H2,1-3H3.
What are the key properties of 2-[1-[fluoro(dimethyl)-λ4-sulfanyl]ethyl]pentanedinitrile?
2-[1-[fluoro(dimethyl)-λ4-sulfanyl]ethyl]pentanedinitrile has a molecular weight of 202.30 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[fluoro(dimethyl)-λ4-sulfanyl]ethyl]pentanedinitrile is sourced from PubChem (CID 131971307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).