oxathiane;1,4-oxathiane

C8H16O2S2 — CID 163516955

IUPACoxathiane;1,4-oxathiane
SMILESC1CCSOC1.C1CSCCO1
InChIInChI=1S/2C4H8OS/c1-3-6-4-2-5-1;1-2-4-6-5-3-1/h2*1-4H2
InChIKeyDHOKPUWNEGVHFU-UHFFFAOYSA-N
MW208.35 g/mol
LogP2.19
Rot. Bonds

About oxathiane;1,4-oxathiane

oxathiane;1,4-oxathiane (PubChem CID 163516955) has the molecular formula C8H16O2S2 and a molecular weight of 208.35 g/mol. Its IUPAC name is oxathiane;1,4-oxathiane.

Molecular Properties

Compound Nameoxathiane;1,4-oxathiane
PubChem CID163516955
Molecular FormulaC8H16O2S2
Molecular Weight208.35 g/mol
Exact Mass208.06
IUPAC Nameoxathiane;1,4-oxathiane
SMILESC1CCSOC1.C1CSCCO1
InChIInChI=1S/2C4H8OS/c1-3-6-4-2-5-1;1-2-4-6-5-3-1/h2*1-4H2
InChIKeyDHOKPUWNEGVHFU-UHFFFAOYSA-N
XLogP2.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-oxathiane
CID 157277006
oxathiane;sulfur trioxide
CID 70345174
Borane 1,4-thioxane
CID 11137144
1-oxa-4,7,10,13-tetrathiacyclopentadecane
CID 12872708
1,4,7,10-tetraoxa-13-thiacyclopentadecane
CID 12661564
1,4,7,13,16,19-hexaoxa-10,22-dithiacyclotetracosane
CID 520450
oxane;thiane
CID 67464677
1,4-dithiane;oxolane
CID 174407704
tetrakis(2-methylpropane);oxane;oxolane;thiane;thiolane
CID 161150896
cyclohexane;cyclopentane;oxane;oxolane;tris(piperidine);bis(pyrrolidine);thiane;thiolane
CID 159787478
1-oxa-4,13-dithia-7,10-diazacyclopentadecane
CID 15321739
1,5,2-dioxathiane
CID 153173261

Frequently Asked Questions

What is the IUPAC name of oxathiane;1,4-oxathiane?
The IUPAC name of oxathiane;1,4-oxathiane (CID 163516955) is oxathiane;1,4-oxathiane.
What is the SMILES notation for oxathiane;1,4-oxathiane?
The canonical SMILES for oxathiane;1,4-oxathiane is C1CCSOC1.C1CSCCO1.
What is the InChIKey of oxathiane;1,4-oxathiane?
The InChIKey is DHOKPUWNEGVHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H8OS/c1-3-6-4-2-5-1;1-2-4-6-5-3-1/h2*1-4H2.
What are the key properties of oxathiane;1,4-oxathiane?
oxathiane;1,4-oxathiane has a molecular weight of 208.35 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxathiane;1,4-oxathiane is sourced from PubChem (CID 163516955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).