3-(4-amino-2,6-difluorophenyl)sulfanyloxolan-2-one

C10H9F2NO2S — CID 61358682

IUPAC3-(4-amino-2,6-difluorophenyl)sulfanyloxolan-2-one
SMILESNc1cc(F)c(SC2CCOC2=O)c(F)c1
InChIInChI=1S/C10H9F2NO2S/c11-6-3-5(13)4-7(12)9(6)16-8-1-2-15-10(8)14/h3-4,8H,1-2,13H2
InChIKeyXNDVRLSEQQINLF-UHFFFAOYSA-N
MW245.25 g/mol
LogP1.95
Rot. Bonds2

About 3-(4-amino-2,6-difluorophenyl)sulfanyloxolan-2-one

3-(4-amino-2,6-difluorophenyl)sulfanyloxolan-2-one (PubChem CID 61358682) has the molecular formula C10H9F2NO2S and a molecular weight of 245.25 g/mol. Its IUPAC name is 3-(4-amino-2,6-difluorophenyl)sulfanyloxolan-2-one.

Molecular Properties

Compound Name3-(4-amino-2,6-difluorophenyl)sulfanyloxolan-2-one
PubChem CID61358682
Molecular FormulaC10H9F2NO2S
Molecular Weight245.25 g/mol
Exact Mass245.03
IUPAC Name3-(4-amino-2,6-difluorophenyl)sulfanyloxolan-2-one
SMILESNc1cc(F)c(SC2CCOC2=O)c(F)c1
InChIInChI=1S/C10H9F2NO2S/c11-6-3-5(13)4-7(12)9(6)16-8-1-2-15-10(8)14/h3-4,8H,1-2,13H2
InChIKeyXNDVRLSEQQINLF-UHFFFAOYSA-N
XLogP1.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2,6-difluorophenyl)sulfanyloxolan-2-one?
The IUPAC name of 3-(4-amino-2,6-difluorophenyl)sulfanyloxolan-2-one (CID 61358682) is 3-(4-amino-2,6-difluorophenyl)sulfanyloxolan-2-one.
What is the SMILES notation for 3-(4-amino-2,6-difluorophenyl)sulfanyloxolan-2-one?
The canonical SMILES for 3-(4-amino-2,6-difluorophenyl)sulfanyloxolan-2-one is Nc1cc(F)c(SC2CCOC2=O)c(F)c1.
What is the InChIKey of 3-(4-amino-2,6-difluorophenyl)sulfanyloxolan-2-one?
The InChIKey is XNDVRLSEQQINLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO2S/c11-6-3-5(13)4-7(12)9(6)16-8-1-2-15-10(8)14/h3-4,8H,1-2,13H2.
What are the key properties of 3-(4-amino-2,6-difluorophenyl)sulfanyloxolan-2-one?
3-(4-amino-2,6-difluorophenyl)sulfanyloxolan-2-one has a molecular weight of 245.25 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2,6-difluorophenyl)sulfanyloxolan-2-one is sourced from PubChem (CID 61358682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).