methyl 2-methylthiirane-2-carboxylate

C5H8O2S — CID 13498200

IUPACmethyl 2-methylthiirane-2-carboxylate
SMILESCOC(=O)C1(C)CS1
InChIInChI=1S/C5H8O2S/c1-5(3-8-5)4(6)7-2/h3H2,1-2H3
InChIKeyQWVDZVGFGGSIRE-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.66
Rot. Bonds1

About methyl 2-methylthiirane-2-carboxylate

methyl 2-methylthiirane-2-carboxylate (PubChem CID 13498200) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is methyl 2-methylthiirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-methylthiirane-2-carboxylate
PubChem CID13498200
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Namemethyl 2-methylthiirane-2-carboxylate
SMILESCOC(=O)C1(C)CS1
InChIInChI=1S/C5H8O2S/c1-5(3-8-5)4(6)7-2/h3H2,1-2H3
InChIKeyQWVDZVGFGGSIRE-UHFFFAOYSA-N
XLogP0.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 2-methylthiirane-2-carboxylate
CID 87726949
4-trimethoxysilylbutyl 2-methylthiirane-2-carboxylate
CID 175418228
2-methylthiirane-2-carboxylic acid
CID 55300464
methyl 2-acetyl-1,2-dimethylcyclopropane-1-carboxylate
CID 45086506
methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate
CID 12586517
methyl 1,2,2-trimethylcyclopropane-1-carboxylate
CID 15129471
dimethyl 5,7-dihydro-1,4-dithiepine-6,6-dicarboxylate
CID 142768836
methyl (2S)-2-methyloxirane-2-carboxylate
CID 5324667
methyl 4-methyl-1-oxodithiolane-4-carboxylate
CID 45138532
methyl 3-amino-2H-thiophene-3-carboxylate
CID 22349675
methyl 3-methylthiomorpholine-3-carboxylate
CID 130922744
dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
CID 144500244

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylthiirane-2-carboxylate?
The IUPAC name of methyl 2-methylthiirane-2-carboxylate (CID 13498200) is methyl 2-methylthiirane-2-carboxylate.
What is the SMILES notation for methyl 2-methylthiirane-2-carboxylate?
The canonical SMILES for methyl 2-methylthiirane-2-carboxylate is COC(=O)C1(C)CS1.
What is the InChIKey of methyl 2-methylthiirane-2-carboxylate?
The InChIKey is QWVDZVGFGGSIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-5(3-8-5)4(6)7-2/h3H2,1-2H3.
What are the key properties of methyl 2-methylthiirane-2-carboxylate?
methyl 2-methylthiirane-2-carboxylate has a molecular weight of 132.18 g/mol, XLogP of 0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylthiirane-2-carboxylate is sourced from PubChem (CID 13498200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).