5-[(4-methylphenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide

C13H19NO3S — CID 24819023

IUPAC5-[(4-methylphenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
SMILESCc1ccc(CN2CCCOCCS2(=O)=O)cc1
InChIInChI=1S/C13H19NO3S/c1-12-3-5-13(6-4-12)11-14-7-2-8-17-9-10-18(14,15)16/h3-6H,2,7-11H2,1H3
InChIKeyONYQHQRZKXDCFG-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.55
Rot. Bonds2

About 5-[(4-methylphenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide

5-[(4-methylphenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide (PubChem CID 24819023) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide.

Molecular Properties

Compound Name5-[(4-methylphenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
PubChem CID24819023
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name5-[(4-methylphenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
SMILESCc1ccc(CN2CCCOCCS2(=O)=O)cc1
InChIInChI=1S/C13H19NO3S/c1-12-3-5-13(6-4-12)11-14-7-2-8-17-9-10-18(14,15)16/h3-6H,2,7-11H2,1H3
InChIKeyONYQHQRZKXDCFG-UHFFFAOYSA-N
XLogP1.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[Benzyl(dimethyl)ammonio]propane-1-sulfonate
CID 4386830
5-[(2-Methylphenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
CID 24816456
5-Benzyl-1,4,5-oxathiazocane 4,4-dioxide
CID 24816470
5-[(3-Methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24816499
5-Benzyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24816509
5-[(3-Fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
CID 24819024
(6S)-5-[(4-methylphenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide
CID 24747613
5-[(2-Bromophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
CID 24789351
5-[(2-Fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
CID 24789390
(6S)-6-butyl-5-[(4-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24793583
5-Benzyl-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24816460
5-[[3-(Trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazocane 4,4-dioxide
CID 24816464

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide?
The IUPAC name of 5-[(4-methylphenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide (CID 24819023) is 5-[(4-methylphenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide.
What is the SMILES notation for 5-[(4-methylphenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide?
The canonical SMILES for 5-[(4-methylphenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide is Cc1ccc(CN2CCCOCCS2(=O)=O)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide?
The InChIKey is ONYQHQRZKXDCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-12-3-5-13(6-4-12)11-14-7-2-8-17-9-10-18(14,15)16/h3-6H,2,7-11H2,1H3.
What are the key properties of 5-[(4-methylphenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide?
5-[(4-methylphenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide has a molecular weight of 269.37 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide is sourced from PubChem (CID 24819023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).