6-ethyl-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide

C13H18FNO3S — CID 25011646

IUPAC6-ethyl-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
SMILESCCC1COCCS(=O)(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C13H18FNO3S/c1-2-13-10-18-6-7-19(16,17)15(13)9-11-4-3-5-12(14)8-11/h3-5,8,13H,2,6-7,9-10H2,1H3
InChIKeyWVGVFIAWZPOHKR-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.77
Rot. Bonds3

About 6-ethyl-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide

6-ethyl-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 25011646) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is 6-ethyl-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name6-ethyl-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID25011646
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name6-ethyl-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
SMILESCCC1COCCS(=O)(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C13H18FNO3S/c1-2-13-10-18-6-7-19(16,17)15(13)9-11-4-3-5-12(14)8-11/h3-5,8,13H,2,6-7,9-10H2,1H3
InChIKeyWVGVFIAWZPOHKR-UHFFFAOYSA-N
XLogP1.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of 6-ethyl-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide (CID 25011646) is 6-ethyl-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for 6-ethyl-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for 6-ethyl-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide is CCC1COCCS(=O)(=O)N1Cc1cccc(F)c1.
What is the InChIKey of 6-ethyl-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is WVGVFIAWZPOHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-2-13-10-18-6-7-19(16,17)15(13)9-11-4-3-5-12(14)8-11/h3-5,8,13H,2,6-7,9-10H2,1H3.
What are the key properties of 6-ethyl-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
6-ethyl-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 287.36 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 25011646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).