6-ethyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide

C14H21NO3S — CID 24816502

IUPAC6-ethyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
SMILESCCC1COCCS(=O)(=O)N1Cc1ccccc1C
InChIInChI=1S/C14H21NO3S/c1-3-14-11-18-8-9-19(16,17)15(14)10-13-7-5-4-6-12(13)2/h4-7,14H,3,8-11H2,1-2H3
InChIKeyZREHSGSGTGDMOC-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.94
Rot. Bonds3

About 6-ethyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide

6-ethyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 24816502) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 6-ethyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name6-ethyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID24816502
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name6-ethyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
SMILESCCC1COCCS(=O)(=O)N1Cc1ccccc1C
InChIInChI=1S/C14H21NO3S/c1-3-14-11-18-8-9-19(16,17)15(14)10-13-7-5-4-6-12(13)2/h4-7,14H,3,8-11H2,1-2H3
InChIKeyZREHSGSGTGDMOC-UHFFFAOYSA-N
XLogP1.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6S)-6-benzyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24747623
6-ethyl-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 25011646
(5aS,9aS)-1-[(2-methylphenyl)methyl]-3,4,5a,6,7,8,9,9a-octahydrobenzo[f][1,4,5]oxathiazepine 2,2-dioxide
CID 53315629
(6S)-6-butyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 25011648
5-(3-aminopropyl)-4-[(2-methylphenyl)methyl]morpholin-3-one
CID 115060596
3-ethyl-4-phenylmorpholine
CID 154695616
(3S)-6-chloro-2-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 53240196
3-[4-[(2-methylphenyl)methyl]-5-oxomorpholin-3-yl]propanoic acid
CID 115060609
ethane;4-[(2-methylphenyl)methyl]morpholine
CID 142083627
(3S)-4-benzyl-3-ethylmorpholine
CID 54501252
1-(2-methylphenyl)-N-(4-oxo-1,4-oxathian-4-ylidene)methanesulfonamide
CID 167851376
4-[2-(bromomethyl)phenyl]-3-ethylmorpholine
CID 107080607

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of 6-ethyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide (CID 24816502) is 6-ethyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for 6-ethyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for 6-ethyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide is CCC1COCCS(=O)(=O)N1Cc1ccccc1C.
What is the InChIKey of 6-ethyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is ZREHSGSGTGDMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-3-14-11-18-8-9-19(16,17)15(14)10-13-7-5-4-6-12(13)2/h4-7,14H,3,8-11H2,1-2H3.
What are the key properties of 6-ethyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
6-ethyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 283.39 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 24816502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).