cis-methyl (1R,6S)-2,4-dioxo-6-thiophen-2-ylcyclohexane-1-carboxylate

C12H12O4S — CID 98055235

IUPACcis-methyl (1R,6S)-2,4-dioxo-6-thiophen-2-ylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1C(=O)CC(=O)C[C@@H]1c1cccs1
InChIInChI=1S/C12H12O4S/c1-16-12(15)11-8(10-3-2-4-17-10)5-7(13)6-9(11)14/h2-4,8,11H,5-6H2,1H3/t8-,11-/m1/s1
InChIKeyBGOFBJYATGXJII-LDYMZIIASA-N
MW252.29 g/mol
LogP1.55
Rot. Bonds2

About cis-methyl (1R,6S)-2,4-dioxo-6-thiophen-2-ylcyclohexane-1-carboxylate

cis-methyl (1R,6S)-2,4-dioxo-6-thiophen-2-ylcyclohexane-1-carboxylate (PubChem CID 98055235) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is cis-methyl (1R,6S)-2,4-dioxo-6-thiophen-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,6S)-2,4-dioxo-6-thiophen-2-ylcyclohexane-1-carboxylate
PubChem CID98055235
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Namecis-methyl (1R,6S)-2,4-dioxo-6-thiophen-2-ylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1C(=O)CC(=O)C[C@@H]1c1cccs1
InChIInChI=1S/C12H12O4S/c1-16-12(15)11-8(10-3-2-4-17-10)5-7(13)6-9(11)14/h2-4,8,11H,5-6H2,1H3/t8-,11-/m1/s1
InChIKeyBGOFBJYATGXJII-LDYMZIIASA-N
XLogP1.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (4S,6R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 99984107
dimethyl (4S,6R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6558526
methyl (4R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960435
cis-(4S,5R)-5-thiophen-2-yl-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione
CID 1482794
methyl (6S,8R,9R)-9-methyl-7-oxo-6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 1205185
dimethyl (4S,6S,7R)-4-(3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51708511
methyl (1S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 3052072
methyl 8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 3051997
ethyl (1S,6S)-4-(4-methoxyphenyl)-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 41130408
dimethyl (4S,6R,7R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98398836
methyl (1R,2S,3S,5S)-8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 21152751
methyl 5-thiophen-2-ylthiomorpholine-3-carboxylate
CID 65171078

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,6S)-2,4-dioxo-6-thiophen-2-ylcyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1R,6S)-2,4-dioxo-6-thiophen-2-ylcyclohexane-1-carboxylate (CID 98055235) is cis-methyl (1R,6S)-2,4-dioxo-6-thiophen-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,6S)-2,4-dioxo-6-thiophen-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,6S)-2,4-dioxo-6-thiophen-2-ylcyclohexane-1-carboxylate is COC(=O)[C@H]1C(=O)CC(=O)C[C@@H]1c1cccs1.
What is the InChIKey of cis-methyl (1R,6S)-2,4-dioxo-6-thiophen-2-ylcyclohexane-1-carboxylate?
The InChIKey is BGOFBJYATGXJII-LDYMZIIASA-N. The full InChI is InChI=1S/C12H12O4S/c1-16-12(15)11-8(10-3-2-4-17-10)5-7(13)6-9(11)14/h2-4,8,11H,5-6H2,1H3/t8-,11-/m1/s1.
What are the key properties of cis-methyl (1R,6S)-2,4-dioxo-6-thiophen-2-ylcyclohexane-1-carboxylate?
cis-methyl (1R,6S)-2,4-dioxo-6-thiophen-2-ylcyclohexane-1-carboxylate has a molecular weight of 252.29 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,6S)-2,4-dioxo-6-thiophen-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 98055235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).