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

C9H16O3S2 — CID 102474171

IUPAC2-[(2R)-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?/m1/s1
InChIKeyIASTUKJHLBBQKU-YFJCUNNUSA-N
MW236.36 g/mol
LogP0.78
Rot. Bonds1

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

2-[(2R)-oxan-2-yl]-1,3-dithiane 1,3-dioxide (PubChem CID 102474171) has the molecular formula C9H16O3S2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 2-[(2R)-oxan-2-yl]-1,3-dithiane 1,3-dioxide.

Molecular Properties

Compound Name2-[(2R)-oxan-2-yl]-1,3-dithiane 1,3-dioxide
PubChem CID102474171
Molecular FormulaC9H16O3S2
Molecular Weight236.36 g/mol
Exact Mass236.05
IUPAC Name2-[(2R)-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?/m1/s1
InChIKeyIASTUKJHLBBQKU-YFJCUNNUSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-oxan-2-yl]-1,3-dithiane 1,3-dioxide?
The IUPAC name of 2-[(2R)-oxan-2-yl]-1,3-dithiane 1,3-dioxide (CID 102474171) is 2-[(2R)-oxan-2-yl]-1,3-dithiane 1,3-dioxide.
What is the SMILES notation for 2-[(2R)-oxan-2-yl]-1,3-dithiane 1,3-dioxide?
The canonical SMILES for 2-[(2R)-oxan-2-yl]-1,3-dithiane 1,3-dioxide is O=S1CCCS(=O)C1[C@H]1CCCCO1.
What is the InChIKey of 2-[(2R)-oxan-2-yl]-1,3-dithiane 1,3-dioxide?
The InChIKey is IASTUKJHLBBQKU-YFJCUNNUSA-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?/m1/s1.
What are the key properties of 2-[(2R)-oxan-2-yl]-1,3-dithiane 1,3-dioxide?
2-[(2R)-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-[(2R)-oxan-2-yl]-1,3-dithiane 1,3-dioxide is sourced from PubChem (CID 102474171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).