tert-butyl (2S,3S)-3-thiophen-3-yloxirane-2-carboxylate

C11H14O3S — CID 11413495

IUPACtert-butyl (2S,3S)-3-thiophen-3-yloxirane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1O[C@H]1c1ccsc1
InChIInChI=1S/C11H14O3S/c1-11(2,3)14-10(12)9-8(13-9)7-4-5-15-6-7/h4-6,8-9H,1-3H3/t8-,9-/m0/s1
InChIKeyJLMXKKFNEIGGAM-IUCAKERBSA-N
MW226.30 g/mol
LogP2.53
Rot. Bonds2

About tert-butyl (2S,3S)-3-thiophen-3-yloxirane-2-carboxylate

tert-butyl (2S,3S)-3-thiophen-3-yloxirane-2-carboxylate (PubChem CID 11413495) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-thiophen-3-yloxirane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-thiophen-3-yloxirane-2-carboxylate
PubChem CID11413495
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Nametert-butyl (2S,3S)-3-thiophen-3-yloxirane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1O[C@H]1c1ccsc1
InChIInChI=1S/C11H14O3S/c1-11(2,3)14-10(12)9-8(13-9)7-4-5-15-6-7/h4-6,8-9H,1-3H3/t8-,9-/m0/s1
InChIKeyJLMXKKFNEIGGAM-IUCAKERBSA-N
XLogP2.53
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 12750086
tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 15315317
tert-butyl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 135529667
tert-butyl 3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]oxirane-2-carboxylate
CID 165125375
tert-butyl 4-thiophen-3-ylpiperidine-1-carboxylate
CID 53426264
ditert-butyl (2R,5S)-2-methyl-5-thiophen-3-ylpiperazine-1,4-dicarboxylate
CID 169115223
[(2S,3R)-3-phenyloxiran-2-yl]-thiophen-3-ylmethanone
CID 102037295
tert-butyl N-thiophen-3-ylcarbamate
CID 736476
tert-butyl (2S,3S)-3-phenyloxolane-2-carboxylate
CID 11054002
tert-butyl (4S,5S)-2,2-dioxo-4-phenyloxathiazolidine-5-carboxylate
CID 122363940
tert-butyl 2-oxo-4-thiophen-3-yl-3-triethylsilyloxyazetidine-1-carboxylate
CID 22670494
tert-butyl (3R,4S)-2-oxo-4-thiophen-3-yl-3-triethylsilyloxyazetidine-1-carboxylate
CID 54275683

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-thiophen-3-yloxirane-2-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-thiophen-3-yloxirane-2-carboxylate (CID 11413495) is tert-butyl (2S,3S)-3-thiophen-3-yloxirane-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-thiophen-3-yloxirane-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-thiophen-3-yloxirane-2-carboxylate is CC(C)(C)OC(=O)[C@H]1O[C@H]1c1ccsc1.
What is the InChIKey of tert-butyl (2S,3S)-3-thiophen-3-yloxirane-2-carboxylate?
The InChIKey is JLMXKKFNEIGGAM-IUCAKERBSA-N. The full InChI is InChI=1S/C11H14O3S/c1-11(2,3)14-10(12)9-8(13-9)7-4-5-15-6-7/h4-6,8-9H,1-3H3/t8-,9-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-thiophen-3-yloxirane-2-carboxylate?
tert-butyl (2S,3S)-3-thiophen-3-yloxirane-2-carboxylate has a molecular weight of 226.30 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-thiophen-3-yloxirane-2-carboxylate is sourced from PubChem (CID 11413495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).