5-benzyl-1,4,5-oxathiazepane 4,4-dioxide

C11H15NO3S — CID 24816509

IUPAC5-benzyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESO=S1(=O)CCOCCN1Cc1ccccc1
InChIInChI=1S/C11H15NO3S/c13-16(14)9-8-15-7-6-12(16)10-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyFARTVQRGKMXOFM-UHFFFAOYSA-N
MW241.31 g/mol
LogP0.85
Rot. Bonds2

About 5-benzyl-1,4,5-oxathiazepane 4,4-dioxide

5-benzyl-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 24816509) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 5-benzyl-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name5-benzyl-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID24816509
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name5-benzyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESO=S1(=O)CCOCCN1Cc1ccccc1
InChIInChI=1S/C11H15NO3S/c13-16(14)9-8-15-7-6-12(16)10-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyFARTVQRGKMXOFM-UHFFFAOYSA-N
XLogP0.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6S)-6-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24747408
(6S)-6-benzyl-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24747427
(6S)-5-[(2-fluorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
CID 24747449
(6S)-6-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24789308
(6S)-6-(cyclohexylmethyl)-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24789383
(6S)-5-benzyl-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24793587
(6S)-6-butyl-5-[(2-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24816478
(6S)-5-[(2-fluorophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24816501
5-[(4-Methylphenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
CID 24819023
(6S)-5,6-dibenzyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24747621
(6S)-5-benzyl-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide
CID 24789355
(6S)-5-benzyl-6-propyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24816457

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of 5-benzyl-1,4,5-oxathiazepane 4,4-dioxide (CID 24816509) is 5-benzyl-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for 5-benzyl-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for 5-benzyl-1,4,5-oxathiazepane 4,4-dioxide is O=S1(=O)CCOCCN1Cc1ccccc1.
What is the InChIKey of 5-benzyl-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is FARTVQRGKMXOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c13-16(14)9-8-15-7-6-12(16)10-11-4-2-1-3-5-11/h1-5H,6-10H2.
What are the key properties of 5-benzyl-1,4,5-oxathiazepane 4,4-dioxide?
5-benzyl-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 241.31 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 24816509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).