4-(4-tert-butylphenyl)-1,3,4-oxathiazinane 3,3-dioxide

C13H19NO3S — CID 118463244

IUPAC4-(4-tert-butylphenyl)-1,3,4-oxathiazinane 3,3-dioxide
SMILESCC(C)(C)c1ccc(N2CCOCS2(=O)=O)cc1
InChIInChI=1S/C13H19NO3S/c1-13(2,3)11-4-6-12(7-5-11)14-8-9-17-10-18(14,15)16/h4-7H,8-10H2,1-3H3
InChIKeyBVKVNEBIQGWSOO-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.11
Rot. Bonds1

About 4-(4-tert-butylphenyl)-1,3,4-oxathiazinane 3,3-dioxide

4-(4-tert-butylphenyl)-1,3,4-oxathiazinane 3,3-dioxide (PubChem CID 118463244) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-1,3,4-oxathiazinane 3,3-dioxide.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-1,3,4-oxathiazinane 3,3-dioxide
PubChem CID118463244
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name4-(4-tert-butylphenyl)-1,3,4-oxathiazinane 3,3-dioxide
SMILESCC(C)(C)c1ccc(N2CCOCS2(=O)=O)cc1
InChIInChI=1S/C13H19NO3S/c1-13(2,3)11-4-6-12(7-5-11)14-8-9-17-10-18(14,15)16/h4-7H,8-10H2,1-3H3
InChIKeyBVKVNEBIQGWSOO-UHFFFAOYSA-N
XLogP2.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 846512
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CID 89701100
N,N-dimethyl-4-(2-morpholin-4-ylethyl)aniline
CID 3830898
N-(4-Ethyl-phenyl)-N-(2-morpholin-4-yl-2-oxo-ethyl)-methanesulfonamide
CID 887121
N-(2-methylpropyl)-N-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-1-phenylmethanesulfonamide
CID 89701128
N-(2-methylpropyl)-N-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]-1-phenylmethanesulfonamide
CID 89701163
7-Methylsulfonyl-2-(4-phenylphenyl)-2,7-diazaspiro[3.5]nonane
CID 3233948
1-Methylsulfonyl-1'-(oxetan-3-yl)spiro[2,4-dihydroquinoline-3,3'-piperidine]
CID 118740548
1-Methylsulfonyl-1'-(oxetan-3-yl)spiro[2,4-dihydroquinoline-3,3'-pyrrolidine]
CID 118740551
2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)ethanol
CID 172438236
N-(4-t-Butylphenyl) Morpholine
CID 11106869
2,2'-((p-tert-Butylphenyl)imino)diethanol
CID 22327724

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-1,3,4-oxathiazinane 3,3-dioxide?
The IUPAC name of 4-(4-tert-butylphenyl)-1,3,4-oxathiazinane 3,3-dioxide (CID 118463244) is 4-(4-tert-butylphenyl)-1,3,4-oxathiazinane 3,3-dioxide.
What is the SMILES notation for 4-(4-tert-butylphenyl)-1,3,4-oxathiazinane 3,3-dioxide?
The canonical SMILES for 4-(4-tert-butylphenyl)-1,3,4-oxathiazinane 3,3-dioxide is CC(C)(C)c1ccc(N2CCOCS2(=O)=O)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-1,3,4-oxathiazinane 3,3-dioxide?
The InChIKey is BVKVNEBIQGWSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-13(2,3)11-4-6-12(7-5-11)14-8-9-17-10-18(14,15)16/h4-7H,8-10H2,1-3H3.
What are the key properties of 4-(4-tert-butylphenyl)-1,3,4-oxathiazinane 3,3-dioxide?
4-(4-tert-butylphenyl)-1,3,4-oxathiazinane 3,3-dioxide has a molecular weight of 269.37 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-1,3,4-oxathiazinane 3,3-dioxide is sourced from PubChem (CID 118463244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).