methyl (2S,3R)-3-propan-2-ylsulfanylcarbonyloxirane-2-carboxylate

C8H12O4S — CID 11298656

IUPACmethyl (2S,3R)-3-propan-2-ylsulfanylcarbonyloxirane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H]1C(=O)SC(C)C
InChIInChI=1S/C8H12O4S/c1-4(2)13-8(10)6-5(12-6)7(9)11-3/h4-6H,1-3H3/t5-,6+/m0/s1
InChIKeyJYSXOPHQYPLDEI-NTSWFWBYSA-N
MW204.25 g/mol
LogP0.60
Rot. Bonds3

About methyl (2S,3R)-3-propan-2-ylsulfanylcarbonyloxirane-2-carboxylate

methyl (2S,3R)-3-propan-2-ylsulfanylcarbonyloxirane-2-carboxylate (PubChem CID 11298656) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is methyl (2S,3R)-3-propan-2-ylsulfanylcarbonyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-propan-2-ylsulfanylcarbonyloxirane-2-carboxylate
PubChem CID11298656
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Namemethyl (2S,3R)-3-propan-2-ylsulfanylcarbonyloxirane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H]1C(=O)SC(C)C
InChIInChI=1S/C8H12O4S/c1-4(2)13-8(10)6-5(12-6)7(9)11-3/h4-6H,1-3H3/t5-,6+/m0/s1
InChIKeyJYSXOPHQYPLDEI-NTSWFWBYSA-N
XLogP0.60
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(R)-S-Ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioate
CID 53627664
Dipropan-2-yl 2-oxo-1,3-oxathiolane-4,5-dicarboxylate
CID 134914996
methyl (2S,3R)-3-pentylsulfanylcarbonyloxirane-2-carboxylate
CID 11195633
methyl (2S,3R)-3-heptylsulfanylcarbonyloxirane-2-carboxylate
CID 11219168
methyl (2S,3R)-3-tert-butylsulfanylcarbonyloxirane-2-carboxylate
CID 11298926
Methyl 3-propan-2-ylsulfanylcarbonyloxirane-2-carboxylate
CID 21861011
Methyl 3-heptylsulfanylcarbonyloxirane-2-carboxylate
CID 21861015
S-ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioate
CID 76056917
S-ethyl (2R)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-2-methoxyethanethioate
CID 89640736
Methyl 3-(3-acetylsulfanylpropoxy)-2-methoxypropanoate
CID 134600102
(2-Oxooxolan-3-yl) 3-acetylsulfanylpropanoate
CID 138519985
4-(1-Carboxy-2-ethylsulfanylethoxy)-3,3-dihydroxy-4-oxobutanoic acid
CID 140478746

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-propan-2-ylsulfanylcarbonyloxirane-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-propan-2-ylsulfanylcarbonyloxirane-2-carboxylate (CID 11298656) is methyl (2S,3R)-3-propan-2-ylsulfanylcarbonyloxirane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-propan-2-ylsulfanylcarbonyloxirane-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-propan-2-ylsulfanylcarbonyloxirane-2-carboxylate is COC(=O)[C@H]1O[C@H]1C(=O)SC(C)C.
What is the InChIKey of methyl (2S,3R)-3-propan-2-ylsulfanylcarbonyloxirane-2-carboxylate?
The InChIKey is JYSXOPHQYPLDEI-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H12O4S/c1-4(2)13-8(10)6-5(12-6)7(9)11-3/h4-6H,1-3H3/t5-,6+/m0/s1.
What are the key properties of methyl (2S,3R)-3-propan-2-ylsulfanylcarbonyloxirane-2-carboxylate?
methyl (2S,3R)-3-propan-2-ylsulfanylcarbonyloxirane-2-carboxylate has a molecular weight of 204.25 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-propan-2-ylsulfanylcarbonyloxirane-2-carboxylate is sourced from PubChem (CID 11298656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).