5-(propan-2-yloxymethyl)-1,3-oxathiolane-2-thione

C7H12O2S2 — CID 86200493

IUPAC5-(propan-2-yloxymethyl)-1,3-oxathiolane-2-thione
SMILESCC(C)OCC1CSC(=S)O1
InChIInChI=1S/C7H12O2S2/c1-5(2)8-3-6-4-11-7(10)9-6/h5-6H,3-4H2,1-2H3
InChIKeyJHHPUJBHYACLGY-UHFFFAOYSA-N
MW192.30 g/mol
LogP1.83
Rot. Bonds3

About 5-(propan-2-yloxymethyl)-1,3-oxathiolane-2-thione

5-(propan-2-yloxymethyl)-1,3-oxathiolane-2-thione (PubChem CID 86200493) has the molecular formula C7H12O2S2 and a molecular weight of 192.30 g/mol. Its IUPAC name is 5-(propan-2-yloxymethyl)-1,3-oxathiolane-2-thione.

Molecular Properties

Compound Name5-(propan-2-yloxymethyl)-1,3-oxathiolane-2-thione
PubChem CID86200493
Molecular FormulaC7H12O2S2
Molecular Weight192.30 g/mol
Exact Mass192.03
IUPAC Name5-(propan-2-yloxymethyl)-1,3-oxathiolane-2-thione
SMILESCC(C)OCC1CSC(=S)O1
InChIInChI=1S/C7H12O2S2/c1-5(2)8-3-6-4-11-7(10)9-6/h5-6H,3-4H2,1-2H3
InChIKeyJHHPUJBHYACLGY-UHFFFAOYSA-N
XLogP1.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(propan-2-yloxymethyl)-1,3-oxathiolane-2-thione?
The IUPAC name of 5-(propan-2-yloxymethyl)-1,3-oxathiolane-2-thione (CID 86200493) is 5-(propan-2-yloxymethyl)-1,3-oxathiolane-2-thione.
What is the SMILES notation for 5-(propan-2-yloxymethyl)-1,3-oxathiolane-2-thione?
The canonical SMILES for 5-(propan-2-yloxymethyl)-1,3-oxathiolane-2-thione is CC(C)OCC1CSC(=S)O1.
What is the InChIKey of 5-(propan-2-yloxymethyl)-1,3-oxathiolane-2-thione?
The InChIKey is JHHPUJBHYACLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S2/c1-5(2)8-3-6-4-11-7(10)9-6/h5-6H,3-4H2,1-2H3.
What are the key properties of 5-(propan-2-yloxymethyl)-1,3-oxathiolane-2-thione?
5-(propan-2-yloxymethyl)-1,3-oxathiolane-2-thione has a molecular weight of 192.30 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propan-2-yloxymethyl)-1,3-oxathiolane-2-thione is sourced from PubChem (CID 86200493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).