5-(3-methylbut-2-enoxymethyl)-1,3-oxathiolane-2-thione

C9H14O2S2 — CID 101181867

IUPAC5-(3-methylbut-2-enoxymethyl)-1,3-oxathiolane-2-thione
SMILESCC(C)=CCOCC1CSC(=S)O1
InChIInChI=1S/C9H14O2S2/c1-7(2)3-4-10-5-8-6-13-9(12)11-8/h3,8H,4-6H2,1-2H3
InChIKeyCVBDMWKWSTWCHG-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.39
Rot. Bonds4

About 5-(3-methylbut-2-enoxymethyl)-1,3-oxathiolane-2-thione

5-(3-methylbut-2-enoxymethyl)-1,3-oxathiolane-2-thione (PubChem CID 101181867) has the molecular formula C9H14O2S2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 5-(3-methylbut-2-enoxymethyl)-1,3-oxathiolane-2-thione.

Molecular Properties

Compound Name5-(3-methylbut-2-enoxymethyl)-1,3-oxathiolane-2-thione
PubChem CID101181867
Molecular FormulaC9H14O2S2
Molecular Weight218.34 g/mol
Exact Mass218.04
IUPAC Name5-(3-methylbut-2-enoxymethyl)-1,3-oxathiolane-2-thione
SMILESCC(C)=CCOCC1CSC(=S)O1
InChIInChI=1S/C9H14O2S2/c1-7(2)3-4-10-5-8-6-13-9(12)11-8/h3,8H,4-6H2,1-2H3
InChIKeyCVBDMWKWSTWCHG-UHFFFAOYSA-N
XLogP2.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(3-methylbut-2-enoxymethyl)-1,3-oxathiolane-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbut-2-enoxymethyl)-1,3-oxathiolane-2-thione?
The IUPAC name of 5-(3-methylbut-2-enoxymethyl)-1,3-oxathiolane-2-thione (CID 101181867) is 5-(3-methylbut-2-enoxymethyl)-1,3-oxathiolane-2-thione.
What is the SMILES notation for 5-(3-methylbut-2-enoxymethyl)-1,3-oxathiolane-2-thione?
The canonical SMILES for 5-(3-methylbut-2-enoxymethyl)-1,3-oxathiolane-2-thione is CC(C)=CCOCC1CSC(=S)O1.
What is the InChIKey of 5-(3-methylbut-2-enoxymethyl)-1,3-oxathiolane-2-thione?
The InChIKey is CVBDMWKWSTWCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S2/c1-7(2)3-4-10-5-8-6-13-9(12)11-8/h3,8H,4-6H2,1-2H3.
What are the key properties of 5-(3-methylbut-2-enoxymethyl)-1,3-oxathiolane-2-thione?
5-(3-methylbut-2-enoxymethyl)-1,3-oxathiolane-2-thione has a molecular weight of 218.34 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbut-2-enoxymethyl)-1,3-oxathiolane-2-thione is sourced from PubChem (CID 101181867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).