2-[(2S)-oxan-2-yl]-1,3-dithiane 1,3-dioxide

C9H16O3S2 — CID 102474179

IUPAC2-[(2S)-oxan-2-yl]-1,3-dithiane 1,3-dioxide
SMILESO=S1CCCS(=O)C1[C@@H]1CCCCO1
InChIInChI=1S/C9H16O3S2/c10-13-6-3-7-14(11)9(13)8-4-1-2-5-12-8/h8-9H,1-7H2/t8-,9?,13?,14?/m0/s1
InChIKeyIASTUKJHLBBQKU-JSXQQCBFSA-N
MW236.36 g/mol
LogP0.78
Rot. Bonds1

About 2-[(2S)-oxan-2-yl]-1,3-dithiane 1,3-dioxide

2-[(2S)-oxan-2-yl]-1,3-dithiane 1,3-dioxide (PubChem CID 102474179) has the molecular formula C9H16O3S2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 2-[(2S)-oxan-2-yl]-1,3-dithiane 1,3-dioxide.

Molecular Properties

Compound Name2-[(2S)-oxan-2-yl]-1,3-dithiane 1,3-dioxide
PubChem CID102474179
Molecular FormulaC9H16O3S2
Molecular Weight236.36 g/mol
Exact Mass236.05
IUPAC Name2-[(2S)-oxan-2-yl]-1,3-dithiane 1,3-dioxide
SMILESO=S1CCCS(=O)C1[C@@H]1CCCCO1
InChIInChI=1S/C9H16O3S2/c10-13-6-3-7-14(11)9(13)8-4-1-2-5-12-8/h8-9H,1-7H2/t8-,9?,13?,14?/m0/s1
InChIKeyIASTUKJHLBBQKU-JSXQQCBFSA-N
XLogP0.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-oxan-2-yl]-1,3-dithiane 1,3-dioxide
CID 102474171
3-(oxan-2-yl)oxiran-2-one
CID 173079645
2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosane
CID 23848053
CID 87704392
CID 87704392
5-(oxan-2-yl)cyclohexane-1,3-dione
CID 139826311
2-(oxiran-2-yl)oxolane
CID 18759351
3-[6-(oxan-2-yl)thian-3-yl]thiane 1-oxide
CID 166935086
2-morpholin-2-ylthiolane 1-oxide
CID 173051110
(1S,9R,14S,22R)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane
CID 10959677
1-(oxan-2-yl)-2-(oxolan-2-yl)piperidine
CID 141346693
(4aR,5aR,9aS,10aS)-2,3,4a,5,5a,6,7,8,9,9a,10,10a-dodecahydronaphtho[2,3-b][1,4]dioxine
CID 13438326
(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 21122216

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-oxan-2-yl]-1,3-dithiane 1,3-dioxide?
The IUPAC name of 2-[(2S)-oxan-2-yl]-1,3-dithiane 1,3-dioxide (CID 102474179) is 2-[(2S)-oxan-2-yl]-1,3-dithiane 1,3-dioxide.
What is the SMILES notation for 2-[(2S)-oxan-2-yl]-1,3-dithiane 1,3-dioxide?
The canonical SMILES for 2-[(2S)-oxan-2-yl]-1,3-dithiane 1,3-dioxide is O=S1CCCS(=O)C1[C@@H]1CCCCO1.
What is the InChIKey of 2-[(2S)-oxan-2-yl]-1,3-dithiane 1,3-dioxide?
The InChIKey is IASTUKJHLBBQKU-JSXQQCBFSA-N. The full InChI is InChI=1S/C9H16O3S2/c10-13-6-3-7-14(11)9(13)8-4-1-2-5-12-8/h8-9H,1-7H2/t8-,9?,13?,14?/m0/s1.
What are the key properties of 2-[(2S)-oxan-2-yl]-1,3-dithiane 1,3-dioxide?
2-[(2S)-oxan-2-yl]-1,3-dithiane 1,3-dioxide has a molecular weight of 236.36 g/mol, XLogP of 0.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-oxan-2-yl]-1,3-dithiane 1,3-dioxide is sourced from PubChem (CID 102474179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).