2-(3,3-difluoropropylsulfinyl)acetonitrile

C5H7F2NOS — CID 87341675

IUPAC2-(3,3-difluoropropylsulfinyl)acetonitrile
SMILESN#CCS(=O)CCC(F)F
InChIInChI=1S/C5H7F2NOS/c6-5(7)1-3-10(9)4-2-8/h5H,1,3-4H2
InChIKeyQLVSYLJPKMOBFN-UHFFFAOYSA-N
MW167.18 g/mol
LogP0.91
Rot. Bonds4

About 2-(3,3-difluoropropylsulfinyl)acetonitrile

2-(3,3-difluoropropylsulfinyl)acetonitrile (PubChem CID 87341675) has the molecular formula C5H7F2NOS and a molecular weight of 167.18 g/mol. Its IUPAC name is 2-(3,3-difluoropropylsulfinyl)acetonitrile.

Molecular Properties

Compound Name2-(3,3-difluoropropylsulfinyl)acetonitrile
PubChem CID87341675
Molecular FormulaC5H7F2NOS
Molecular Weight167.18 g/mol
Exact Mass167.02
IUPAC Name2-(3,3-difluoropropylsulfinyl)acetonitrile
SMILESN#CCS(=O)CCC(F)F
InChIInChI=1S/C5H7F2NOS/c6-5(7)1-3-10(9)4-2-8/h5H,1,3-4H2
InChIKeyQLVSYLJPKMOBFN-UHFFFAOYSA-N
XLogP0.91
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.18
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropropylsulfinyl)acetonitrile?
The IUPAC name of 2-(3,3-difluoropropylsulfinyl)acetonitrile (CID 87341675) is 2-(3,3-difluoropropylsulfinyl)acetonitrile.
What is the SMILES notation for 2-(3,3-difluoropropylsulfinyl)acetonitrile?
The canonical SMILES for 2-(3,3-difluoropropylsulfinyl)acetonitrile is N#CCS(=O)CCC(F)F.
What is the InChIKey of 2-(3,3-difluoropropylsulfinyl)acetonitrile?
The InChIKey is QLVSYLJPKMOBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2NOS/c6-5(7)1-3-10(9)4-2-8/h5H,1,3-4H2.
What are the key properties of 2-(3,3-difluoropropylsulfinyl)acetonitrile?
2-(3,3-difluoropropylsulfinyl)acetonitrile has a molecular weight of 167.18 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropropylsulfinyl)acetonitrile is sourced from PubChem (CID 87341675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).