5-tert-butyl-1,3-oxathiane 3-oxide

C8H16O2S — CID 132551027

IUPAC5-tert-butyl-1,3-oxathiane 3-oxide
SMILESCC(C)(C)C1COCS(=O)C1
InChIInChI=1S/C8H16O2S/c1-8(2,3)7-4-10-6-11(9)5-7/h7H,4-6H2,1-3H3
InChIKeyOXJONGOATKJLSL-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.39
Rot. Bonds

About 5-tert-butyl-1,3-oxathiane 3-oxide

5-tert-butyl-1,3-oxathiane 3-oxide (PubChem CID 132551027) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 5-tert-butyl-1,3-oxathiane 3-oxide.

Molecular Properties

Compound Name5-tert-butyl-1,3-oxathiane 3-oxide
PubChem CID132551027
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name5-tert-butyl-1,3-oxathiane 3-oxide
SMILESCC(C)(C)C1COCS(=O)C1
InChIInChI=1S/C8H16O2S/c1-8(2,3)7-4-10-6-11(9)5-7/h7H,4-6H2,1-3H3
InChIKeyOXJONGOATKJLSL-UHFFFAOYSA-N
XLogP1.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-t-Butyl-1,3-oxathiane
CID 552726
2-Methyl-5-t-butyl-1,3-oxathiane
CID 552319
4-(2,3-Dimethylbutan-2-ylsulfinyl)oxane
CID 71256015
3-(Tert-butylsulfinylmethyl)-3-propan-2-yloxetane
CID 167638313
(2R,4R,5S)-2-tert-butyl-5-ethyl-1,4-oxathiane 4-oxide
CID 11310239
2,5-Dimethyl-5-propan-2-yl-1,3-oxathiane
CID 13353302
(2R,5R)-5-tert-butyl-2-methyl-1,3-oxathiane
CID 71351375
(2S,5S)-5-tert-butyl-2-(ethylsulfanylmethyl)-1,3-oxathiane 3-oxide
CID 122208608
(5S)-5-tert-butyl-2-methylidene-1,3-oxathiane 3-oxide
CID 122208612
(2S,5S)-5-tert-butyl-2-(methoxymethyl)-1,3-oxathiane 3-oxide
CID 122208613

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-oxathiane 3-oxide?
The IUPAC name of 5-tert-butyl-1,3-oxathiane 3-oxide (CID 132551027) is 5-tert-butyl-1,3-oxathiane 3-oxide.
What is the SMILES notation for 5-tert-butyl-1,3-oxathiane 3-oxide?
The canonical SMILES for 5-tert-butyl-1,3-oxathiane 3-oxide is CC(C)(C)C1COCS(=O)C1.
What is the InChIKey of 5-tert-butyl-1,3-oxathiane 3-oxide?
The InChIKey is OXJONGOATKJLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-8(2,3)7-4-10-6-11(9)5-7/h7H,4-6H2,1-3H3.
What are the key properties of 5-tert-butyl-1,3-oxathiane 3-oxide?
5-tert-butyl-1,3-oxathiane 3-oxide has a molecular weight of 176.28 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-oxathiane 3-oxide is sourced from PubChem (CID 132551027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).