2-(3-fluoropropylsulfonyl)acetonitrile

C5H8FNO2S — CID 84652076

IUPAC2-(3-fluoropropylsulfonyl)acetonitrile
SMILESN#CCS(=O)(=O)CCCF
InChIInChI=1S/C5H8FNO2S/c6-2-1-4-10(8,9)5-3-7/h1-2,4-5H2
InChIKeyBQAXYYHJFWZGHG-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.28
Rot. Bonds4

About 2-(3-fluoropropylsulfonyl)acetonitrile

2-(3-fluoropropylsulfonyl)acetonitrile (PubChem CID 84652076) has the molecular formula C5H8FNO2S and a molecular weight of 165.19 g/mol. Its IUPAC name is 2-(3-fluoropropylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(3-fluoropropylsulfonyl)acetonitrile
PubChem CID84652076
Molecular FormulaC5H8FNO2S
Molecular Weight165.19 g/mol
Exact Mass165.03
IUPAC Name2-(3-fluoropropylsulfonyl)acetonitrile
SMILESN#CCS(=O)(=O)CCCF
InChIInChI=1S/C5H8FNO2S/c6-2-1-4-10(8,9)5-3-7/h1-2,4-5H2
InChIKeyBQAXYYHJFWZGHG-UHFFFAOYSA-N
XLogP0.28
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Propane-1-sulfonyl)acetonitrile
CID 519441
2-(Butane-1-sulfonyl)acetonitrile
CID 20388026
(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)acetonitrile
CID 12590821
Cambridge id 5104092
CID 2172831
3-(Propane-1-sulfonyl)propanenitrile
CID 39235732
3-Butylsulfonylpropanenitrile
CID 64692851
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-(3,3,3-Trifluoropropylsulfonyl)propionitrile
CID 57788363
2-(2-Fluoroethylsulfonyl)acetonitrile
CID 84649488
2-(2,2-Difluoropropylsulfonyl)acetonitrile
CID 84658888

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropropylsulfonyl)acetonitrile?
The IUPAC name of 2-(3-fluoropropylsulfonyl)acetonitrile (CID 84652076) is 2-(3-fluoropropylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(3-fluoropropylsulfonyl)acetonitrile?
The canonical SMILES for 2-(3-fluoropropylsulfonyl)acetonitrile is N#CCS(=O)(=O)CCCF.
What is the InChIKey of 2-(3-fluoropropylsulfonyl)acetonitrile?
The InChIKey is BQAXYYHJFWZGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8FNO2S/c6-2-1-4-10(8,9)5-3-7/h1-2,4-5H2.
What are the key properties of 2-(3-fluoropropylsulfonyl)acetonitrile?
2-(3-fluoropropylsulfonyl)acetonitrile has a molecular weight of 165.19 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropylsulfonyl)acetonitrile is sourced from PubChem (CID 84652076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).