4-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]benzonitrile

C13H14FNO2S — CID 107909443

IUPAC4-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]benzonitrile
SMILESCC1OCCC1S(=O)Cc1cc(F)ccc1C#N
InChIInChI=1S/C13H14FNO2S/c1-9-13(4-5-17-9)18(16)8-11-6-12(14)3-2-10(11)7-15/h2-3,6,9,13H,4-5,8H2,1H3
InChIKeyKVBWOYDKYPBEEW-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.12
Rot. Bonds3

About 4-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]benzonitrile

4-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]benzonitrile (PubChem CID 107909443) has the molecular formula C13H14FNO2S and a molecular weight of 267.32 g/mol. Its IUPAC name is 4-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]benzonitrile
PubChem CID107909443
Molecular FormulaC13H14FNO2S
Molecular Weight267.32 g/mol
Exact Mass267.07
IUPAC Name4-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]benzonitrile
SMILESCC1OCCC1S(=O)Cc1cc(F)ccc1C#N
InChIInChI=1S/C13H14FNO2S/c1-9-13(4-5-17-9)18(16)8-11-6-12(14)3-2-10(11)7-15/h2-3,6,9,13H,4-5,8H2,1H3
InChIKeyKVBWOYDKYPBEEW-UHFFFAOYSA-N
XLogP2.12
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azetidin-3-ylmethylsulfinylmethyl)-4-fluorobenzonitrile
CID 114014880
4-fluoro-2-(2-methylsulfonylethylsulfinylmethyl)benzonitrile
CID 107909333
2-[(2-cyano-5-fluorophenyl)methylsulfinyl]propanoic acid
CID 107906923
2-(1-aminopropan-2-ylsulfinylmethyl)-4-fluorobenzonitrile
CID 107909602
5-fluoro-2-[(2-methyloxolan-3-yl)amino]benzonitrile
CID 82717620
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384
2-[(2-cyano-5-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 114014556
2-[(4-amino-2-bromophenyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 107909649
2-[(3,4-difluorophenyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 107909381
4-fluoro-2-[(3-methylphenyl)sulfinylmethyl]benzonitrile
CID 107909404
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775
2-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 103760699

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]benzonitrile (CID 107909443) is 4-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]benzonitrile is CC1OCCC1S(=O)Cc1cc(F)ccc1C#N.
What is the InChIKey of 4-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]benzonitrile?
The InChIKey is KVBWOYDKYPBEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2S/c1-9-13(4-5-17-9)18(16)8-11-6-12(14)3-2-10(11)7-15/h2-3,6,9,13H,4-5,8H2,1H3.
What are the key properties of 4-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]benzonitrile?
4-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]benzonitrile has a molecular weight of 267.32 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]benzonitrile is sourced from PubChem (CID 107909443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).