methyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate

C12H20O4S2 — CID 118888801

IUPACmethyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
SMILESCOC(=O)C1OC(C2SCCS2)C(C)C(O)C1C
InChIInChI=1S/C12H20O4S2/c1-6-8(13)7(2)10(12-17-4-5-18-12)16-9(6)11(14)15-3/h6-10,12-13H,4-5H2,1-3H3
InChIKeyRACNJBTVNUSKKU-UHFFFAOYSA-N
MW292.42 g/mol
LogP1.37
Rot. Bonds2

About methyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate

methyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate (PubChem CID 118888801) has the molecular formula C12H20O4S2 and a molecular weight of 292.42 g/mol. Its IUPAC name is methyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
PubChem CID118888801
Molecular FormulaC12H20O4S2
Molecular Weight292.42 g/mol
Exact Mass292.08
IUPAC Namemethyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
SMILESCOC(=O)C1OC(C2SCCS2)C(C)C(O)C1C
InChIInChI=1S/C12H20O4S2/c1-6-8(13)7(2)10(12-17-4-5-18-12)16-9(6)11(14)15-3/h6-10,12-13H,4-5H2,1-3H3
InChIKeyRACNJBTVNUSKKU-UHFFFAOYSA-N
XLogP1.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate 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 methyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate?
The IUPAC name of methyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate (CID 118888801) is methyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for methyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate?
The canonical SMILES for methyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate is COC(=O)C1OC(C2SCCS2)C(C)C(O)C1C.
What is the InChIKey of methyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate?
The InChIKey is RACNJBTVNUSKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S2/c1-6-8(13)7(2)10(12-17-4-5-18-12)16-9(6)11(14)15-3/h6-10,12-13H,4-5H2,1-3H3.
What are the key properties of methyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate?
methyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate has a molecular weight of 292.42 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 118888801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).