5-[(3-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide

C12H17NO3S — CID 24816499

IUPAC5-[(3-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
SMILESCc1cccc(CN2CCOCCS2(=O)=O)c1
InChIInChI=1S/C12H17NO3S/c1-11-3-2-4-12(9-11)10-13-5-6-16-7-8-17(13,14)15/h2-4,9H,5-8,10H2,1H3
InChIKeyVZQSZPTXQPTCFI-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.16
Rot. Bonds2

About 5-[(3-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide

5-[(3-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 24816499) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 5-[(3-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name5-[(3-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID24816499
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name5-[(3-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
SMILESCc1cccc(CN2CCOCCS2(=O)=O)c1
InChIInChI=1S/C12H17NO3S/c1-11-3-2-4-12(9-11)10-13-5-6-16-7-8-17(13,14)15/h2-4,9H,5-8,10H2,1H3
InChIKeyVZQSZPTXQPTCFI-UHFFFAOYSA-N
XLogP1.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.16
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)-5-[(2-fluorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
CID 24747449
(6S)-6-benzyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24747611
(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
6-Ethyl-5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24816459
5-Benzyl-1,4,5-oxathiazocane 4,4-dioxide
CID 24816470
5-Benzyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24816509

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of 5-[(3-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide (CID 24816499) is 5-[(3-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for 5-[(3-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for 5-[(3-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide is Cc1cccc(CN2CCOCCS2(=O)=O)c1.
What is the InChIKey of 5-[(3-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is VZQSZPTXQPTCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-11-3-2-4-12(9-11)10-13-5-6-16-7-8-17(13,14)15/h2-4,9H,5-8,10H2,1H3.
What are the key properties of 5-[(3-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
5-[(3-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 255.34 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 24816499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).