2-fluoro-6-(2-methyloxolan-3-yl)sulfanylbenzonitrile

C12H12FNOS — CID 84589599

IUPAC2-fluoro-6-(2-methyloxolan-3-yl)sulfanylbenzonitrile
SMILESCC1OCCC1Sc1cccc(F)c1C#N
InChIInChI=1S/C12H12FNOS/c1-8-11(5-6-15-8)16-12-4-2-3-10(13)9(12)7-14/h2-4,8,11H,5-6H2,1H3
InChIKeyDBUKSHUABREXRP-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.97
Rot. Bonds2

About 2-fluoro-6-(2-methyloxolan-3-yl)sulfanylbenzonitrile

2-fluoro-6-(2-methyloxolan-3-yl)sulfanylbenzonitrile (PubChem CID 84589599) has the molecular formula C12H12FNOS and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-fluoro-6-(2-methyloxolan-3-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name2-fluoro-6-(2-methyloxolan-3-yl)sulfanylbenzonitrile
PubChem CID84589599
Molecular FormulaC12H12FNOS
Molecular Weight237.30 g/mol
Exact Mass237.06
IUPAC Name2-fluoro-6-(2-methyloxolan-3-yl)sulfanylbenzonitrile
SMILESCC1OCCC1Sc1cccc(F)c1C#N
InChIInChI=1S/C12H12FNOS/c1-8-11(5-6-15-8)16-12-4-2-3-10(13)9(12)7-14/h2-4,8,11H,5-6H2,1H3
InChIKeyDBUKSHUABREXRP-UHFFFAOYSA-N
XLogP2.97
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(2-methyloxolan-3-yl)sulfanylbenzonitrile?
The IUPAC name of 2-fluoro-6-(2-methyloxolan-3-yl)sulfanylbenzonitrile (CID 84589599) is 2-fluoro-6-(2-methyloxolan-3-yl)sulfanylbenzonitrile.
What is the SMILES notation for 2-fluoro-6-(2-methyloxolan-3-yl)sulfanylbenzonitrile?
The canonical SMILES for 2-fluoro-6-(2-methyloxolan-3-yl)sulfanylbenzonitrile is CC1OCCC1Sc1cccc(F)c1C#N.
What is the InChIKey of 2-fluoro-6-(2-methyloxolan-3-yl)sulfanylbenzonitrile?
The InChIKey is DBUKSHUABREXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNOS/c1-8-11(5-6-15-8)16-12-4-2-3-10(13)9(12)7-14/h2-4,8,11H,5-6H2,1H3.
What are the key properties of 2-fluoro-6-(2-methyloxolan-3-yl)sulfanylbenzonitrile?
2-fluoro-6-(2-methyloxolan-3-yl)sulfanylbenzonitrile has a molecular weight of 237.30 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(2-methyloxolan-3-yl)sulfanylbenzonitrile is sourced from PubChem (CID 84589599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).