methyl 2-oxo-6-sulfanylcyclohex-3-ene-1-carboxylate

C8H10O3S — CID 145293977

IUPACmethyl 2-oxo-6-sulfanylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=CCC1S
InChIInChI=1S/C8H10O3S/c1-11-8(10)7-5(9)3-2-4-6(7)12/h2-3,6-7,12H,4H2,1H3
InChIKeyLOEMMWVNXQHYNU-UHFFFAOYSA-N
MW186.23 g/mol
LogP0.60
Rot. Bonds1

About methyl 2-oxo-6-sulfanylcyclohex-3-ene-1-carboxylate

methyl 2-oxo-6-sulfanylcyclohex-3-ene-1-carboxylate (PubChem CID 145293977) has the molecular formula C8H10O3S and a molecular weight of 186.23 g/mol. Its IUPAC name is methyl 2-oxo-6-sulfanylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-6-sulfanylcyclohex-3-ene-1-carboxylate
PubChem CID145293977
Molecular FormulaC8H10O3S
Molecular Weight186.23 g/mol
Exact Mass186.04
IUPAC Namemethyl 2-oxo-6-sulfanylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=CCC1S
InChIInChI=1S/C8H10O3S/c1-11-8(10)7-5(9)3-2-4-6(7)12/h2-3,6-7,12H,4H2,1H3
InChIKeyLOEMMWVNXQHYNU-UHFFFAOYSA-N
XLogP0.60
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-6-oxo-2,3-dihydro-1H-pyridine-2-carboxylate
CID 15233513
dimethyl cyclohexa-1,5-diene-1,3-dicarboxylate
CID 10584037
methyl (3aR,4R,7aS)-4-methoxy-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate
CID 11557612
trimethyl (1S,6aR)-2-oxo-1,4,6,6a-tetrahydropentalene-1,5,5-tricarboxylate
CID 100968315
dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate
CID 98538878
methyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate
CID 102120158
methyl (4aR,7R,8aS)-7-chloro-4a-methyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 11821225
methyl (4R,4aS,8aS)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,4a,8,8a-tetrahydro-3H-quinoline-3-carboxylate
CID 7714734
tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate
CID 574938
5-(methylamino)cyclopent-2-en-1-one
CID 143826604
tert-butyl N-[(1R)-2-oxocyclopent-3-en-1-yl]carbamate
CID 100954112
dimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate
CID 98060994

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-6-sulfanylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 2-oxo-6-sulfanylcyclohex-3-ene-1-carboxylate (CID 145293977) is methyl 2-oxo-6-sulfanylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 2-oxo-6-sulfanylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 2-oxo-6-sulfanylcyclohex-3-ene-1-carboxylate is COC(=O)C1C(=O)C=CCC1S.
What is the InChIKey of methyl 2-oxo-6-sulfanylcyclohex-3-ene-1-carboxylate?
The InChIKey is LOEMMWVNXQHYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S/c1-11-8(10)7-5(9)3-2-4-6(7)12/h2-3,6-7,12H,4H2,1H3.
What are the key properties of methyl 2-oxo-6-sulfanylcyclohex-3-ene-1-carboxylate?
methyl 2-oxo-6-sulfanylcyclohex-3-ene-1-carboxylate has a molecular weight of 186.23 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-6-sulfanylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 145293977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).