5-methyl-1,3-oxathiolane-2-thione

C4H6OS2 — CID 11434975

IUPAC5-methyl-1,3-oxathiolane-2-thione
SMILESCC1CSC(=S)O1
InChIInChI=1S/C4H6OS2/c1-3-2-7-4(6)5-3/h3H,2H2,1H3
InChIKeyVSGOMBKRIOZCQP-UHFFFAOYSA-N
MW134.22 g/mol
LogP1.42
Rot. Bonds

About 5-methyl-1,3-oxathiolane-2-thione

5-methyl-1,3-oxathiolane-2-thione (PubChem CID 11434975) has the molecular formula C4H6OS2 and a molecular weight of 134.22 g/mol. Its IUPAC name is 5-methyl-1,3-oxathiolane-2-thione.

Molecular Properties

Compound Name5-methyl-1,3-oxathiolane-2-thione
PubChem CID11434975
Molecular FormulaC4H6OS2
Molecular Weight134.22 g/mol
Exact Mass133.99
IUPAC Name5-methyl-1,3-oxathiolane-2-thione
SMILESCC1CSC(=S)O1
InChIInChI=1S/C4H6OS2/c1-3-2-7-4(6)5-3/h3H,2H2,1H3
InChIKeyVSGOMBKRIOZCQP-UHFFFAOYSA-N
XLogP1.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.22
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-1,3-oxathiolane-2-thione?
The IUPAC name of 5-methyl-1,3-oxathiolane-2-thione (CID 11434975) is 5-methyl-1,3-oxathiolane-2-thione.
What is the SMILES notation for 5-methyl-1,3-oxathiolane-2-thione?
The canonical SMILES for 5-methyl-1,3-oxathiolane-2-thione is CC1CSC(=S)O1.
What is the InChIKey of 5-methyl-1,3-oxathiolane-2-thione?
The InChIKey is VSGOMBKRIOZCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6OS2/c1-3-2-7-4(6)5-3/h3H,2H2,1H3.
What are the key properties of 5-methyl-1,3-oxathiolane-2-thione?
5-methyl-1,3-oxathiolane-2-thione has a molecular weight of 134.22 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,3-oxathiolane-2-thione is sourced from PubChem (CID 11434975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).