3-fluoro-5-(oxolan-2-ylmethylsulfinylmethyl)benzonitrile

C13H14FNO2S — CID 106497369

IUPAC3-fluoro-5-(oxolan-2-ylmethylsulfinylmethyl)benzonitrile
SMILESN#Cc1cc(F)cc(CS(=O)CC2CCCO2)c1
InChIInChI=1S/C13H14FNO2S/c14-12-5-10(7-15)4-11(6-12)8-18(16)9-13-2-1-3-17-13/h4-6,13H,1-3,8-9H2
InChIKeyPCAOUVLSAYRXRE-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.13
Rot. Bonds4

About 3-fluoro-5-(oxolan-2-ylmethylsulfinylmethyl)benzonitrile

3-fluoro-5-(oxolan-2-ylmethylsulfinylmethyl)benzonitrile (PubChem CID 106497369) has the molecular formula C13H14FNO2S and a molecular weight of 267.32 g/mol. Its IUPAC name is 3-fluoro-5-(oxolan-2-ylmethylsulfinylmethyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(oxolan-2-ylmethylsulfinylmethyl)benzonitrile
PubChem CID106497369
Molecular FormulaC13H14FNO2S
Molecular Weight267.32 g/mol
Exact Mass267.07
IUPAC Name3-fluoro-5-(oxolan-2-ylmethylsulfinylmethyl)benzonitrile
SMILESN#Cc1cc(F)cc(CS(=O)CC2CCCO2)c1
InChIInChI=1S/C13H14FNO2S/c14-12-5-10(7-15)4-11(6-12)8-18(16)9-13-2-1-3-17-13/h4-6,13H,1-3,8-9H2
InChIKeyPCAOUVLSAYRXRE-UHFFFAOYSA-N
XLogP2.13
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-5-(oxan-2-ylmethylamino)benzonitrile
CID 102815946
2-chloro-5-(oxolan-2-ylmethylsulfinylmethyl)aniline
CID 106495314
4-(oxolan-2-ylmethylsulfinylmethyl)-3-(trifluoromethyl)aniline
CID 106495284
5-(oxolan-2-ylmethylsulfinyl)pentanenitrile
CID 103579656
2-(oxolan-2-ylmethylsulfinylmethyl)aniline
CID 106495315
3-chloro-4-(oxolan-2-ylmethylsulfinylmethyl)aniline
CID 106495246
5-(oxolan-2-ylmethylsulfinylmethyl)furan-2-carbaldehyde
CID 106497234
3-[(2,6-dichlorophenyl)sulfinylmethyl]-5-fluorobenzonitrile
CID 115477749
N-(2-amino-5-fluorophenyl)-2-(oxolan-2-ylmethylsulfinyl)acetamide
CID 106495313
3-(2-ethyl-1,4-oxazepan-4-yl)-5-fluorobenzonitrile
CID 114218418
3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-5-fluorobenzonitrile
CID 115477489
3,5-dimethyl-1-[4-(oxan-2-ylmethylsulfinylmethyl)phenyl]pyrazole
CID 75522188

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(oxolan-2-ylmethylsulfinylmethyl)benzonitrile?
The IUPAC name of 3-fluoro-5-(oxolan-2-ylmethylsulfinylmethyl)benzonitrile (CID 106497369) is 3-fluoro-5-(oxolan-2-ylmethylsulfinylmethyl)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(oxolan-2-ylmethylsulfinylmethyl)benzonitrile?
The canonical SMILES for 3-fluoro-5-(oxolan-2-ylmethylsulfinylmethyl)benzonitrile is N#Cc1cc(F)cc(CS(=O)CC2CCCO2)c1.
What is the InChIKey of 3-fluoro-5-(oxolan-2-ylmethylsulfinylmethyl)benzonitrile?
The InChIKey is PCAOUVLSAYRXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2S/c14-12-5-10(7-15)4-11(6-12)8-18(16)9-13-2-1-3-17-13/h4-6,13H,1-3,8-9H2.
What are the key properties of 3-fluoro-5-(oxolan-2-ylmethylsulfinylmethyl)benzonitrile?
3-fluoro-5-(oxolan-2-ylmethylsulfinylmethyl)benzonitrile has a molecular weight of 267.32 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(oxolan-2-ylmethylsulfinylmethyl)benzonitrile is sourced from PubChem (CID 106497369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).