methyl (2S,3R)-3-tert-butylsulfanylcarbonyloxirane-2-carboxylate

C9H14O4S — CID 11298926

IUPACmethyl (2S,3R)-3-tert-butylsulfanylcarbonyloxirane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H]1C(=O)SC(C)(C)C
InChIInChI=1S/C9H14O4S/c1-9(2,3)14-8(11)6-5(13-6)7(10)12-4/h5-6H,1-4H3/t5-,6+/m0/s1
InChIKeyBBJHOFKFCUMWPR-NTSWFWBYSA-N
MW218.27 g/mol
LogP0.99
Rot. Bonds2

About methyl (2S,3R)-3-tert-butylsulfanylcarbonyloxirane-2-carboxylate

methyl (2S,3R)-3-tert-butylsulfanylcarbonyloxirane-2-carboxylate (PubChem CID 11298926) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is methyl (2S,3R)-3-tert-butylsulfanylcarbonyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-tert-butylsulfanylcarbonyloxirane-2-carboxylate
PubChem CID11298926
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Namemethyl (2S,3R)-3-tert-butylsulfanylcarbonyloxirane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H]1C(=O)SC(C)(C)C
InChIInChI=1S/C9H14O4S/c1-9(2,3)14-8(11)6-5(13-6)7(10)12-4/h5-6H,1-4H3/t5-,6+/m0/s1
InChIKeyBBJHOFKFCUMWPR-NTSWFWBYSA-N
XLogP0.99
TPSA55.90 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 ≤ 50.99
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-tert-butylsulfanylcarbonyloxirane-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-tert-butylsulfanylcarbonyloxirane-2-carboxylate (CID 11298926) is methyl (2S,3R)-3-tert-butylsulfanylcarbonyloxirane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-tert-butylsulfanylcarbonyloxirane-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-tert-butylsulfanylcarbonyloxirane-2-carboxylate is COC(=O)[C@H]1O[C@H]1C(=O)SC(C)(C)C.
What is the InChIKey of methyl (2S,3R)-3-tert-butylsulfanylcarbonyloxirane-2-carboxylate?
The InChIKey is BBJHOFKFCUMWPR-NTSWFWBYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-9(2,3)14-8(11)6-5(13-6)7(10)12-4/h5-6H,1-4H3/t5-,6+/m0/s1.
What are the key properties of methyl (2S,3R)-3-tert-butylsulfanylcarbonyloxirane-2-carboxylate?
methyl (2S,3R)-3-tert-butylsulfanylcarbonyloxirane-2-carboxylate has a molecular weight of 218.27 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-tert-butylsulfanylcarbonyloxirane-2-carboxylate is sourced from PubChem (CID 11298926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).