2-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]acetonitrile

C11H10FNOS — CID 84788971

IUPAC2-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]acetonitrile
SMILESN#CCc1ccc(SC2COC2)c(F)c1
InChIInChI=1S/C11H10FNOS/c12-10-5-8(3-4-13)1-2-11(10)15-9-6-14-7-9/h1-2,5,9H,3,6-7H2
InChIKeyODEPBYRURASOKM-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.38
Rot. Bonds3

About 2-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]acetonitrile

2-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]acetonitrile (PubChem CID 84788971) has the molecular formula C11H10FNOS and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]acetonitrile
PubChem CID84788971
Molecular FormulaC11H10FNOS
Molecular Weight223.27 g/mol
Exact Mass223.05
IUPAC Name2-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]acetonitrile
SMILESN#CCc1ccc(SC2COC2)c(F)c1
InChIInChI=1S/C11H10FNOS/c12-10-5-8(3-4-13)1-2-11(10)15-9-6-14-7-9/h1-2,5,9H,3,6-7H2
InChIKeyODEPBYRURASOKM-UHFFFAOYSA-N
XLogP2.38
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]methanesulfonyl chloride
CID 117478091
3-[2-fluoro-4-(isocyanatomethyl)phenyl]sulfanyloxetane
CID 117350421
N-[[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 79332857
4-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]butanoic acid
CID 117429053
3-fluoro-4-(oxetan-3-ylsulfanyl)benzaldehyde
CID 79333448
2-(3-chloro-4-cyclopropylsulfanylphenyl)acetonitrile
CID 84789491
3-(2-bromo-4-fluorophenyl)sulfanyloxetane
CID 162523954
3-(4-cyclopropylsulfanyl-3-fluorophenyl)propan-1-ol
CID 117325748
N-[[3,5-difluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine
CID 79333217
4-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]-1H-pyrazol-5-amine
CID 117417284
3-(3-fluoro-4-methylsulfanylphenyl)propanenitrile
CID 84773588
3-bromo-4-(oxetan-3-ylsulfanyl)phenol
CID 84710496

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]acetonitrile?
The IUPAC name of 2-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]acetonitrile (CID 84788971) is 2-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]acetonitrile is N#CCc1ccc(SC2COC2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]acetonitrile?
The InChIKey is ODEPBYRURASOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNOS/c12-10-5-8(3-4-13)1-2-11(10)15-9-6-14-7-9/h1-2,5,9H,3,6-7H2.
What are the key properties of 2-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]acetonitrile?
2-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]acetonitrile has a molecular weight of 223.27 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]acetonitrile is sourced from PubChem (CID 84788971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).