1,3-dithiane 1-oxide

C4H8OS2 — CID 27890

IUPAC1,3-dithiane 1-oxide
SMILESO=S1CCCSC1
InChIInChI=1S/C4H8OS2/c5-7-3-1-2-6-4-7/h1-4H2
InChIKeyONTCBWKSXDATLL-UHFFFAOYSA-N
MW136.24 g/mol
LogP0.83
Rot. Bonds

About 1,3-dithiane 1-oxide

1,3-dithiane 1-oxide (PubChem CID 27890) has the molecular formula C4H8OS2 and a molecular weight of 136.24 g/mol. Its IUPAC name is 1,3-dithiane 1-oxide.

Molecular Properties

Compound Name1,3-dithiane 1-oxide
PubChem CID27890
Molecular FormulaC4H8OS2
Molecular Weight136.24 g/mol
Exact Mass136.00
IUPAC Name1,3-dithiane 1-oxide
SMILESO=S1CCCSC1
InChIInChI=1S/C4H8OS2/c5-7-3-1-2-6-4-7/h1-4H2
InChIKeyONTCBWKSXDATLL-UHFFFAOYSA-N
XLogP0.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-dithiane 1-oxide?
The IUPAC name of 1,3-dithiane 1-oxide (CID 27890) is 1,3-dithiane 1-oxide.
What is the SMILES notation for 1,3-dithiane 1-oxide?
The canonical SMILES for 1,3-dithiane 1-oxide is O=S1CCCSC1.
What is the InChIKey of 1,3-dithiane 1-oxide?
The InChIKey is ONTCBWKSXDATLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS2/c5-7-3-1-2-6-4-7/h1-4H2.
What are the key properties of 1,3-dithiane 1-oxide?
1,3-dithiane 1-oxide has a molecular weight of 136.24 g/mol, XLogP of 0.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dithiane 1-oxide is sourced from PubChem (CID 27890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).