(6S)-5,6-dibenzyl-1,4,5-oxathiazepane 4,4-dioxide

C18H21NO3S — CID 24747621

IUPAC(6S)-5,6-dibenzyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESO=S1(=O)CCOC[C@H](Cc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C18H21NO3S/c20-23(21)12-11-22-15-18(13-16-7-3-1-4-8-16)19(23)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2/t18-/m0/s1
InChIKeyKYDBWOWHDNQQNB-SFHVURJKSA-N
MW331.44 g/mol
LogP2.46
Rot. Bonds4

About (6S)-5,6-dibenzyl-1,4,5-oxathiazepane 4,4-dioxide

(6S)-5,6-dibenzyl-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 24747621) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is (6S)-5,6-dibenzyl-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6S)-5,6-dibenzyl-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID24747621
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name(6S)-5,6-dibenzyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESO=S1(=O)CCOC[C@H](Cc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C18H21NO3S/c20-23(21)12-11-22-15-18(13-16-7-3-1-4-8-16)19(23)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2/t18-/m0/s1
InChIKeyKYDBWOWHDNQQNB-SFHVURJKSA-N
XLogP2.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-5,6-dibenzyl-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6S)-5,6-dibenzyl-1,4,5-oxathiazepane 4,4-dioxide (CID 24747621) is (6S)-5,6-dibenzyl-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6S)-5,6-dibenzyl-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6S)-5,6-dibenzyl-1,4,5-oxathiazepane 4,4-dioxide is O=S1(=O)CCOC[C@H](Cc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (6S)-5,6-dibenzyl-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is KYDBWOWHDNQQNB-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21NO3S/c20-23(21)12-11-22-15-18(13-16-7-3-1-4-8-16)19(23)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2/t18-/m0/s1.
What are the key properties of (6S)-5,6-dibenzyl-1,4,5-oxathiazepane 4,4-dioxide?
(6S)-5,6-dibenzyl-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 331.44 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5,6-dibenzyl-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 24747621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).