4-(3-phenylmethoxypropyl)-1,3,4-oxathiazinane 3,3-dioxide

C13H19NO4S — CID 70721367

IUPAC4-(3-phenylmethoxypropyl)-1,3,4-oxathiazinane 3,3-dioxide
SMILESO=S1(=O)COCCN1CCCOCc1ccccc1
InChIInChI=1S/C13H19NO4S/c15-19(16)12-18-10-8-14(19)7-4-9-17-11-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2
InChIKeyCGPBKQDAOBZDSS-UHFFFAOYSA-N
MW285.36 g/mol
LogP1.21
Rot. Bonds6

About 4-(3-phenylmethoxypropyl)-1,3,4-oxathiazinane 3,3-dioxide

4-(3-phenylmethoxypropyl)-1,3,4-oxathiazinane 3,3-dioxide (PubChem CID 70721367) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 4-(3-phenylmethoxypropyl)-1,3,4-oxathiazinane 3,3-dioxide.

Molecular Properties

Compound Name4-(3-phenylmethoxypropyl)-1,3,4-oxathiazinane 3,3-dioxide
PubChem CID70721367
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name4-(3-phenylmethoxypropyl)-1,3,4-oxathiazinane 3,3-dioxide
SMILESO=S1(=O)COCCN1CCCOCc1ccccc1
InChIInChI=1S/C13H19NO4S/c15-19(16)12-18-10-8-14(19)7-4-9-17-11-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2
InChIKeyCGPBKQDAOBZDSS-UHFFFAOYSA-N
XLogP1.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-phenylmethoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide
CID 141144283
4-(3-phenylmethoxypropyl)-1,4-thiazinane 1-oxide
CID 24728036
4-[2-(3-phenylmethoxypropoxy)phenyl]morpholine
CID 167513814
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
sodium;bromomethylbenzene;hydride;2-morpholin-4-ylethanol;4-(2-phenylmethoxyethyl)morpholine
CID 163933477
1-(6-phenylmethoxyhexyl)piperidine-4-carboxamide
CID 139907384
1,4-bis(2-phenylmethoxyethyl)piperazine
CID 2973061
trimethyl(11-phenylmethoxyundecyl)silane
CID 20775242
3-(3-phenylmethoxypropoxy)oxetane
CID 90348128
1-methyl-4-(2-phenylmethoxyethyl)piperazine
CID 13309119
8-(2-phenylmethoxyethyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 130536954
3-amino-1-(3-phenylmethoxypropyl)azetidin-2-one
CID 130948949

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylmethoxypropyl)-1,3,4-oxathiazinane 3,3-dioxide?
The IUPAC name of 4-(3-phenylmethoxypropyl)-1,3,4-oxathiazinane 3,3-dioxide (CID 70721367) is 4-(3-phenylmethoxypropyl)-1,3,4-oxathiazinane 3,3-dioxide.
What is the SMILES notation for 4-(3-phenylmethoxypropyl)-1,3,4-oxathiazinane 3,3-dioxide?
The canonical SMILES for 4-(3-phenylmethoxypropyl)-1,3,4-oxathiazinane 3,3-dioxide is O=S1(=O)COCCN1CCCOCc1ccccc1.
What is the InChIKey of 4-(3-phenylmethoxypropyl)-1,3,4-oxathiazinane 3,3-dioxide?
The InChIKey is CGPBKQDAOBZDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c15-19(16)12-18-10-8-14(19)7-4-9-17-11-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2.
What are the key properties of 4-(3-phenylmethoxypropyl)-1,3,4-oxathiazinane 3,3-dioxide?
4-(3-phenylmethoxypropyl)-1,3,4-oxathiazinane 3,3-dioxide has a molecular weight of 285.36 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylmethoxypropyl)-1,3,4-oxathiazinane 3,3-dioxide is sourced from PubChem (CID 70721367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).