3-(2,5-difluorophenyl)sulfinylbutanenitrile

C10H9F2NOS — CID 64691751

IUPAC3-(2,5-difluorophenyl)sulfinylbutanenitrile
SMILESCC(CC#N)S(=O)c1cc(F)ccc1F
InChIInChI=1S/C10H9F2NOS/c1-7(4-5-13)15(14)10-6-8(11)2-3-9(10)12/h2-3,6-7H,4H2,1H3
InChIKeyPJQVVTFNWQTOTO-UHFFFAOYSA-N
MW229.25 g/mol
LogP2.37
Rot. Bonds3

About 3-(2,5-difluorophenyl)sulfinylbutanenitrile

3-(2,5-difluorophenyl)sulfinylbutanenitrile (PubChem CID 64691751) has the molecular formula C10H9F2NOS and a molecular weight of 229.25 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)sulfinylbutanenitrile.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)sulfinylbutanenitrile
PubChem CID64691751
Molecular FormulaC10H9F2NOS
Molecular Weight229.25 g/mol
Exact Mass229.04
IUPAC Name3-(2,5-difluorophenyl)sulfinylbutanenitrile
SMILESCC(CC#N)S(=O)c1cc(F)ccc1F
InChIInChI=1S/C10H9F2NOS/c1-7(4-5-13)15(14)10-6-8(11)2-3-9(10)12/h2-3,6-7H,4H2,1H3
InChIKeyPJQVVTFNWQTOTO-UHFFFAOYSA-N
XLogP2.37
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-dimethylphenyl)sulfinylbutanenitrile
CID 64690248
1-(2,5-difluorophenyl)sulfinyl-3-methylbutan-2-one
CID 79392957
3-[(2,5-difluorophenyl)methyl-methylamino]butanenitrile
CID 55218439
4-(2,4-difluorophenyl)sulfinylpentan-2-one
CID 64703683
5-[(2,5-difluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile
CID 107894573
4-fluoro-2-(4-methoxybutan-2-ylsulfinyl)aniline
CID 116500568
sodium 2,5-difluorobenzenesulfinate
CID 50998756
2-(2,5-difluorophenyl)sulfinylacetaldehyde
CID 66223483
1-(2,5-difluorophenyl)sulfinylpentan-2-amine
CID 64651062
(3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 94173994
4-fluoro-3-(1-methoxypropan-2-ylsulfinyl)benzoic acid
CID 80558184
5-fluoro-2-(1-methoxypropan-2-ylsulfinyl)aniline
CID 81186024

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)sulfinylbutanenitrile?
The IUPAC name of 3-(2,5-difluorophenyl)sulfinylbutanenitrile (CID 64691751) is 3-(2,5-difluorophenyl)sulfinylbutanenitrile.
What is the SMILES notation for 3-(2,5-difluorophenyl)sulfinylbutanenitrile?
The canonical SMILES for 3-(2,5-difluorophenyl)sulfinylbutanenitrile is CC(CC#N)S(=O)c1cc(F)ccc1F.
What is the InChIKey of 3-(2,5-difluorophenyl)sulfinylbutanenitrile?
The InChIKey is PJQVVTFNWQTOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NOS/c1-7(4-5-13)15(14)10-6-8(11)2-3-9(10)12/h2-3,6-7H,4H2,1H3.
What are the key properties of 3-(2,5-difluorophenyl)sulfinylbutanenitrile?
3-(2,5-difluorophenyl)sulfinylbutanenitrile has a molecular weight of 229.25 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)sulfinylbutanenitrile is sourced from PubChem (CID 64691751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).