3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]-2-methylpentanedinitrile

C9H15FN2S — CID 131971243

IUPAC3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]-2-methylpentanedinitrile
SMILESCC(C#N)C(CC#N)CS(C)(C)F
InChIInChI=1S/C9H15FN2S/c1-8(6-12)9(4-5-11)7-13(2,3)10/h8-9H,4,7H2,1-3H3
InChIKeyHZGAXGIPISGTLC-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.62
Rot. Bonds4

About 3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]-2-methylpentanedinitrile

3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]-2-methylpentanedinitrile (PubChem CID 131971243) has the molecular formula C9H15FN2S and a molecular weight of 202.30 g/mol. Its IUPAC name is 3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]-2-methylpentanedinitrile.

Molecular Properties

Compound Name3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]-2-methylpentanedinitrile
PubChem CID131971243
Molecular FormulaC9H15FN2S
Molecular Weight202.30 g/mol
Exact Mass202.09
IUPAC Name3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]-2-methylpentanedinitrile
SMILESCC(C#N)C(CC#N)CS(C)(C)F
InChIInChI=1S/C9H15FN2S/c1-8(6-12)9(4-5-11)7-13(2,3)10/h8-9H,4,7H2,1-3H3
InChIKeyHZGAXGIPISGTLC-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]-2-methylpentanedinitrile?
The IUPAC name of 3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]-2-methylpentanedinitrile (CID 131971243) is 3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]-2-methylpentanedinitrile.
What is the SMILES notation for 3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]-2-methylpentanedinitrile?
The canonical SMILES for 3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]-2-methylpentanedinitrile is CC(C#N)C(CC#N)CS(C)(C)F.
What is the InChIKey of 3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]-2-methylpentanedinitrile?
The InChIKey is HZGAXGIPISGTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN2S/c1-8(6-12)9(4-5-11)7-13(2,3)10/h8-9H,4,7H2,1-3H3.
What are the key properties of 3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]-2-methylpentanedinitrile?
3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]-2-methylpentanedinitrile has a molecular weight of 202.30 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]-2-methylpentanedinitrile is sourced from PubChem (CID 131971243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).