1,3,2-dioxathiepane

C4H8O2S — CID 89312218

IUPAC1,3,2-dioxathiepane
SMILESC1CCOSOC1
InChIInChI=1S/C4H8O2S/c1-2-4-6-7-5-3-1/h1-4H2
InChIKeyVLJVRBGXXQUKJP-UHFFFAOYSA-N
MW120.17 g/mol
LogP1.38
Rot. Bonds

About 1,3,2-dioxathiepane

1,3,2-dioxathiepane (PubChem CID 89312218) has the molecular formula C4H8O2S and a molecular weight of 120.17 g/mol. Its IUPAC name is 1,3,2-dioxathiepane.

Molecular Properties

Compound Name1,3,2-dioxathiepane
PubChem CID89312218
Molecular FormulaC4H8O2S
Molecular Weight120.17 g/mol
Exact Mass120.02
IUPAC Name1,3,2-dioxathiepane
SMILESC1CCOSOC1
InChIInChI=1S/C4H8O2S/c1-2-4-6-7-5-3-1/h1-4H2
InChIKeyVLJVRBGXXQUKJP-UHFFFAOYSA-N
XLogP1.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.17
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,2-dioxathiepane?
The IUPAC name of 1,3,2-dioxathiepane (CID 89312218) is 1,3,2-dioxathiepane.
What is the SMILES notation for 1,3,2-dioxathiepane?
The canonical SMILES for 1,3,2-dioxathiepane is C1CCOSOC1.
What is the InChIKey of 1,3,2-dioxathiepane?
The InChIKey is VLJVRBGXXQUKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2S/c1-2-4-6-7-5-3-1/h1-4H2.
What are the key properties of 1,3,2-dioxathiepane?
1,3,2-dioxathiepane has a molecular weight of 120.17 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,2-dioxathiepane is sourced from PubChem (CID 89312218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).