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

C9H14O4S — CID 10398479

IUPACmethyl (4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@@H]1[C@@H]1CS1
InChIInChI=1S/C9H14O4S/c1-9(2)12-6(5-4-14-5)7(13-9)8(10)11-3/h5-7H,4H2,1-3H3/t5-,6+,7+/m0/s1
InChIKeyULNANWTWPPHAEZ-RRKCRQDMSA-N
MW218.27 g/mol
LogP0.79
Rot. Bonds2

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

methyl (4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate (PubChem CID 10398479) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is methyl (4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate
PubChem CID10398479
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Namemethyl (4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@@H]1[C@@H]1CS1
InChIInChI=1S/C9H14O4S/c1-9(2)12-6(5-4-14-5)7(13-9)8(10)11-3/h5-7H,4H2,1-3H3/t5-,6+,7+/m0/s1
InChIKeyULNANWTWPPHAEZ-RRKCRQDMSA-N
XLogP0.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.79
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-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate with MolForge

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Related Compounds

Methyl (4s,5r)-2,2-dimethyl-5-((r)-thiiran-2-yl)-1,3-dioxolane-4-carboxylate
CID 129859762
[(3aR,6S,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 10060466
methyl (4R,5S)-2,2-dimethyl-5-[(2S)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate
CID 10353331
[(3aR,6R,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 10467089
methyl (4R,5S)-2,2,4-trimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate
CID 10868168
[(2S,3S,4R)-4-acetyloxy-2-(acetylsulfanylmethyl)-5-oxooxolan-3-yl] acetate
CID 101193524
(4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylic acid
CID 130971569

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate (CID 10398479) is methyl (4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate is COC(=O)[C@@H]1OC(C)(C)O[C@@H]1[C@@H]1CS1.
What is the InChIKey of methyl (4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate?
The InChIKey is ULNANWTWPPHAEZ-RRKCRQDMSA-N. The full InChI is InChI=1S/C9H14O4S/c1-9(2)12-6(5-4-14-5)7(13-9)8(10)11-3/h5-7H,4H2,1-3H3/t5-,6+,7+/m0/s1.
What are the key properties of methyl (4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate?
methyl (4R,5S)-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate has a molecular weight of 218.27 g/mol, XLogP of 0.79, 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-dimethyl-5-[(2R)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 10398479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).