4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide

C6H12O3S — CID 12896265

IUPAC4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide
SMILESCC1OS(=O)OCC1(C)C
InChIInChI=1S/C6H12O3S/c1-5-6(2,3)4-8-10(7)9-5/h5H,4H2,1-3H3
InChIKeyYBGFAJUSSMWXBH-UHFFFAOYSA-N
MW164.23 g/mol
LogP1.03
Rot. Bonds

About 4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide

4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide (PubChem CID 12896265) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide.

Molecular Properties

Compound Name4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide
PubChem CID12896265
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide
SMILESCC1OS(=O)OCC1(C)C
InChIInChI=1S/C6H12O3S/c1-5-6(2,3)4-8-10(7)9-5/h5H,4H2,1-3H3
InChIKeyYBGFAJUSSMWXBH-UHFFFAOYSA-N
XLogP1.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methyl-1,3,2-dioxathiane 2-oxide
CID 20481
1,3,2-Dioxathiane, 4,4-dimethyl-, 2-oxide
CID 13859
1,3-Propanediol, 2,2-diethyl-, cyclic sulfite (ester)
CID 199074
4,5-Dimethyl-1,3,2-dioxathiane-2-oxide
CID 12896257
1,3-Butanediol cyclic sulfite, trans-
CID 72941543
(4R,5R)-4,5-dimethyl-1,3,2-dioxathiane 2-oxide
CID 141753122
(2R,4S)-4-methyl-1,3,2-dioxathiane 2-oxide
CID 12252690
trans-1,3-Butanediol cyclic sulfite
CID 92224860
1,3-Butanediol cyclic sulfite, cis-
CID 72941544
(2R*,4R*)-4-Methyl-[1,3,2]dioxathiane 2-oxide
CID 10964572
5-Tert-butyl-1,3,2-dioxathiane 2-oxide
CID 12896286
3,3-Dimethylbutan-2-yl sulfite
CID 57224979

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide?
The IUPAC name of 4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide (CID 12896265) is 4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide.
What is the SMILES notation for 4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide?
The canonical SMILES for 4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide is CC1OS(=O)OCC1(C)C.
What is the InChIKey of 4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide?
The InChIKey is YBGFAJUSSMWXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-5-6(2,3)4-8-10(7)9-5/h5H,4H2,1-3H3.
What are the key properties of 4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide?
4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide has a molecular weight of 164.23 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide is sourced from PubChem (CID 12896265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).