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

C5H10O3S — CID 12896257

IUPAC4,5-dimethyl-1,3,2-dioxathiane 2-oxide
SMILESCC1COS(=O)OC1C
InChIInChI=1S/C5H10O3S/c1-4-3-7-9(6)8-5(4)2/h4-5H,3H2,1-2H3
InChIKeySWVLBJXIFHJWAF-UHFFFAOYSA-N
MW150.20 g/mol
LogP0.64
Rot. Bonds

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

4,5-dimethyl-1,3,2-dioxathiane 2-oxide (PubChem CID 12896257) has the molecular formula C5H10O3S and a molecular weight of 150.20 g/mol. Its IUPAC name is 4,5-dimethyl-1,3,2-dioxathiane 2-oxide.

Molecular Properties

Compound Name4,5-dimethyl-1,3,2-dioxathiane 2-oxide
PubChem CID12896257
Molecular FormulaC5H10O3S
Molecular Weight150.20 g/mol
Exact Mass150.04
IUPAC Name4,5-dimethyl-1,3,2-dioxathiane 2-oxide
SMILESCC1COS(=O)OC1C
InChIInChI=1S/C5H10O3S/c1-4-3-7-9(6)8-5(4)2/h4-5H,3H2,1-2H3
InChIKeySWVLBJXIFHJWAF-UHFFFAOYSA-N
XLogP0.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1,3,2-dioxathiane 2-oxide?
The IUPAC name of 4,5-dimethyl-1,3,2-dioxathiane 2-oxide (CID 12896257) is 4,5-dimethyl-1,3,2-dioxathiane 2-oxide.
What is the SMILES notation for 4,5-dimethyl-1,3,2-dioxathiane 2-oxide?
The canonical SMILES for 4,5-dimethyl-1,3,2-dioxathiane 2-oxide is CC1COS(=O)OC1C.
What is the InChIKey of 4,5-dimethyl-1,3,2-dioxathiane 2-oxide?
The InChIKey is SWVLBJXIFHJWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3S/c1-4-3-7-9(6)8-5(4)2/h4-5H,3H2,1-2H3.
What are the key properties of 4,5-dimethyl-1,3,2-dioxathiane 2-oxide?
4,5-dimethyl-1,3,2-dioxathiane 2-oxide has a molecular weight of 150.20 g/mol, XLogP of 0.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1,3,2-dioxathiane 2-oxide is sourced from PubChem (CID 12896257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).