(2R,4R)-4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide

C6H12O3S — CID 12896266

IUPAC(2R,4R)-4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide
SMILESC[C@H]1O[S@](=O)OCC1(C)C
InChIInChI=1S/C6H12O3S/c1-5-6(2,3)4-8-10(7)9-5/h5H,4H2,1-3H3/t5-,10-/m1/s1
InChIKeyYBGFAJUSSMWXBH-GPXNAGAYSA-N
MW164.23 g/mol
LogP1.03
Rot. Bonds

About (2R,4R)-4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide

(2R,4R)-4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide (PubChem CID 12896266) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is (2R,4R)-4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide.

Molecular Properties

Compound Name(2R,4R)-4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide
PubChem CID12896266
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name(2R,4R)-4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide
SMILESC[C@H]1O[S@](=O)OCC1(C)C
InChIInChI=1S/C6H12O3S/c1-5-6(2,3)4-8-10(7)9-5/h5H,4H2,1-3H3/t5-,10-/m1/s1
InChIKeyYBGFAJUSSMWXBH-GPXNAGAYSA-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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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide?
The IUPAC name of (2R,4R)-4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide (CID 12896266) is (2R,4R)-4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide.
What is the SMILES notation for (2R,4R)-4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide?
The canonical SMILES for (2R,4R)-4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide is C[C@H]1O[S@](=O)OCC1(C)C.
What is the InChIKey of (2R,4R)-4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide?
The InChIKey is YBGFAJUSSMWXBH-GPXNAGAYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-5-6(2,3)4-8-10(7)9-5/h5H,4H2,1-3H3/t5-,10-/m1/s1.
What are the key properties of (2R,4R)-4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide?
(2R,4R)-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 (2R,4R)-4,5,5-trimethyl-1,3,2-dioxathiane 2-oxide is sourced from PubChem (CID 12896266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).