methyl 1-oxothiolane-2-carboxylate

C6H10O3S — CID 71337948

IUPACmethyl 1-oxothiolane-2-carboxylate
SMILESCOC(=O)C1CCCS1=O
InChIInChI=1S/C6H10O3S/c1-9-6(7)5-3-2-4-10(5)8/h5H,2-4H2,1H3
InChIKeyMGHLOBWXAMHQQH-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.07
Rot. Bonds1

About methyl 1-oxothiolane-2-carboxylate

methyl 1-oxothiolane-2-carboxylate (PubChem CID 71337948) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is methyl 1-oxothiolane-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-oxothiolane-2-carboxylate
PubChem CID71337948
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Namemethyl 1-oxothiolane-2-carboxylate
SMILESCOC(=O)C1CCCS1=O
InChIInChI=1S/C6H10O3S/c1-9-6(7)5-3-2-4-10(5)8/h5H,2-4H2,1H3
InChIKeyMGHLOBWXAMHQQH-UHFFFAOYSA-N
XLogP0.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (1R,2S)-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 10654820
methyl (3aR,5S,6S,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
CID 131002833
methyl cyclobutanecarboxylate;hydrate
CID 175300594
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
methyl 4-cyclobutylpiperidine-2-carboxylate
CID 117258404
dimethyl 2-cyclohexyl-1,3-dioxolane-4,5-dicarboxylate
CID 604949
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
ethane;methyl cyclohexanecarboxylate
CID 90871014
methyl bicyclo[4.1.0]heptane-7-carboxylate
CID 534051
methyl 4-methylbicyclo[3.3.2]decane-2-carboxylate
CID 143331432
methyl 8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate
CID 171936315
1-cyclohexyl-3-(1-oxothian-4-yl)urea
CID 116657894

Frequently Asked Questions

What is the IUPAC name of methyl 1-oxothiolane-2-carboxylate?
The IUPAC name of methyl 1-oxothiolane-2-carboxylate (CID 71337948) is methyl 1-oxothiolane-2-carboxylate.
What is the SMILES notation for methyl 1-oxothiolane-2-carboxylate?
The canonical SMILES for methyl 1-oxothiolane-2-carboxylate is COC(=O)C1CCCS1=O.
What is the InChIKey of methyl 1-oxothiolane-2-carboxylate?
The InChIKey is MGHLOBWXAMHQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-9-6(7)5-3-2-4-10(5)8/h5H,2-4H2,1H3.
What are the key properties of methyl 1-oxothiolane-2-carboxylate?
methyl 1-oxothiolane-2-carboxylate has a molecular weight of 162.21 g/mol, XLogP of 0.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-oxothiolane-2-carboxylate is sourced from PubChem (CID 71337948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).