methyl (4R,5S)-2,2,4-trimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate

C10H16O4S — CID 10868168

IUPACmethyl (4R,5S)-2,2,4-trimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@]1(C)OC(C)(C)O[C@@H]1[C@@H]1CS1
InChIInChI=1S/C10H16O4S/c1-9(2)13-7(6-5-15-6)10(3,14-9)8(11)12-4/h6-7H,5H2,1-4H3/t6-,7+,10+/m0/s1
InChIKeyINKGQPFOBYBECH-NYNCVSEMSA-N
MW232.30 g/mol
LogP1.18
Rot. Bonds2

About methyl (4R,5S)-2,2,4-trimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate

methyl (4R,5S)-2,2,4-trimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate (PubChem CID 10868168) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is methyl (4R,5S)-2,2,4-trimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-2,2,4-trimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate
PubChem CID10868168
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Namemethyl (4R,5S)-2,2,4-trimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@]1(C)OC(C)(C)O[C@@H]1[C@@H]1CS1
InChIInChI=1S/C10H16O4S/c1-9(2)13-7(6-5-15-6)10(3,14-9)8(11)12-4/h6-7H,5H2,1-4H3/t6-,7+,10+/m0/s1
InChIKeyINKGQPFOBYBECH-NYNCVSEMSA-N
XLogP1.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (4R,5S)-2,2,4-trimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Methyl (4s,5r)-2,2-dimethyl-5-((r)-thiiran-2-yl)-1,3-dioxolane-4-carboxylate
CID 129859762
(4-Methyl-2-oxo-1,3-dioxolan-4-yl)methyl 4-methyl-2-methylsulfanylpentanoate
CID 144252395
methyl (4R,5S)-2,2-dimethyl-5-[(2S)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate
CID 10353331
methyl (4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate
CID 10398479
(4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylic acid
CID 130971569
methyl (4R,5S)-5-ethylsulfanylcarbonyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 177579533

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-2,2,4-trimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R,5S)-2,2,4-trimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate (CID 10868168) is methyl (4R,5S)-2,2,4-trimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4R,5S)-2,2,4-trimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R,5S)-2,2,4-trimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate is COC(=O)[C@]1(C)OC(C)(C)O[C@@H]1[C@@H]1CS1.
What is the InChIKey of methyl (4R,5S)-2,2,4-trimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate?
The InChIKey is INKGQPFOBYBECH-NYNCVSEMSA-N. The full InChI is InChI=1S/C10H16O4S/c1-9(2)13-7(6-5-15-6)10(3,14-9)8(11)12-4/h6-7H,5H2,1-4H3/t6-,7+,10+/m0/s1.
What are the key properties of methyl (4R,5S)-2,2,4-trimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate?
methyl (4R,5S)-2,2,4-trimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate has a molecular weight of 232.30 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-2,2,4-trimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 10868168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).