2-(3,3,3-trifluoropropylsulfinyl)acetonitrile

C5H6F3NOS — CID 87324735

IUPAC2-(3,3,3-trifluoropropylsulfinyl)acetonitrile
SMILESN#CCS(=O)CCC(F)(F)F
InChIInChI=1S/C5H6F3NOS/c6-5(7,8)1-3-11(10)4-2-9/h1,3-4H2
InChIKeyFKVQIIZWEKGZCL-UHFFFAOYSA-N
MW185.17 g/mol
LogP1.21
Rot. Bonds3

About 2-(3,3,3-trifluoropropylsulfinyl)acetonitrile

2-(3,3,3-trifluoropropylsulfinyl)acetonitrile (PubChem CID 87324735) has the molecular formula C5H6F3NOS and a molecular weight of 185.17 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropylsulfinyl)acetonitrile.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropylsulfinyl)acetonitrile
PubChem CID87324735
Molecular FormulaC5H6F3NOS
Molecular Weight185.17 g/mol
Exact Mass185.01
IUPAC Name2-(3,3,3-trifluoropropylsulfinyl)acetonitrile
SMILESN#CCS(=O)CCC(F)(F)F
InChIInChI=1S/C5H6F3NOS/c6-5(7,8)1-3-11(10)4-2-9/h1,3-4H2
InChIKeyFKVQIIZWEKGZCL-UHFFFAOYSA-N
XLogP1.21
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.17
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,3,3-Trifluoropropylsulfonyl)acetonitrile
CID 57425671
(3,3,4,4,4-Pentafluorobutylsulfonyl)acetonitrile
CID 57425691
(3,3,4,4,5,5,5-Heptafluoro-pentane-1-sulfonyl)-acetonitrile
CID 57425695
2-(3,3-Difluoropropylsulfanyl)acetonitrile
CID 84649507
2-(2,2-Difluoropropylsulfonyl)acetonitrile
CID 84658888
2-(3,3-Difluoropropylsulfonyl)acetonitrile
CID 84658889
(3,3,4,4,5,5,6,6,6-Nonafluorohexylsulfinyl)acetonitrile
CID 86642967
(4,4,4-Trifluorobutylsulfonyl)acetonitrile
CID 86642970
2-(3,3,3-Trifluoropropylthio)acetonitrile
CID 86658582
2-(3,3-Difluoropropylsulfinyl)acetonitrile
CID 87341675
2-(3-Fluoropropylsulfinyl)acetonitrile
CID 87342349
2-(1,1-Difluoropropylsulfonyl)acetonitrile
CID 141474270

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropylsulfinyl)acetonitrile?
The IUPAC name of 2-(3,3,3-trifluoropropylsulfinyl)acetonitrile (CID 87324735) is 2-(3,3,3-trifluoropropylsulfinyl)acetonitrile.
What is the SMILES notation for 2-(3,3,3-trifluoropropylsulfinyl)acetonitrile?
The canonical SMILES for 2-(3,3,3-trifluoropropylsulfinyl)acetonitrile is N#CCS(=O)CCC(F)(F)F.
What is the InChIKey of 2-(3,3,3-trifluoropropylsulfinyl)acetonitrile?
The InChIKey is FKVQIIZWEKGZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3NOS/c6-5(7,8)1-3-11(10)4-2-9/h1,3-4H2.
What are the key properties of 2-(3,3,3-trifluoropropylsulfinyl)acetonitrile?
2-(3,3,3-trifluoropropylsulfinyl)acetonitrile has a molecular weight of 185.17 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropylsulfinyl)acetonitrile is sourced from PubChem (CID 87324735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).