methyl (1R,3S,6S)-3-(4-chlorophenyl)sulfanyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate

C20H17ClO4S — CID 98161938

IUPACmethyl (1R,3S,6S)-3-(4-chlorophenyl)sulfanyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1C(=O)[C@@H](Sc2ccc(Cl)cc2)C(=O)C[C@@H]1c1ccccc1
InChIInChI=1S/C20H17ClO4S/c1-25-20(24)17-15(12-5-3-2-4-6-12)11-16(22)19(18(17)23)26-14-9-7-13(21)8-10-14/h2-10,15,17,19H,11H2,1H3/t15-,17-,19+/m1/s1
InChIKeyGDCAUZKTHGMTTM-SUMDDJOVSA-N
MW388.87 g/mol
LogP3.92
Rot. Bonds4

About methyl (1R,3S,6S)-3-(4-chlorophenyl)sulfanyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate

methyl (1R,3S,6S)-3-(4-chlorophenyl)sulfanyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate (PubChem CID 98161938) has the molecular formula C20H17ClO4S and a molecular weight of 388.87 g/mol. Its IUPAC name is methyl (1R,3S,6S)-3-(4-chlorophenyl)sulfanyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,6S)-3-(4-chlorophenyl)sulfanyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
PubChem CID98161938
Molecular FormulaC20H17ClO4S
Molecular Weight388.87 g/mol
Exact Mass388.05
IUPAC Namemethyl (1R,3S,6S)-3-(4-chlorophenyl)sulfanyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1C(=O)[C@@H](Sc2ccc(Cl)cc2)C(=O)C[C@@H]1c1ccccc1
InChIInChI=1S/C20H17ClO4S/c1-25-20(24)17-15(12-5-3-2-4-6-12)11-16(22)19(18(17)23)26-14-9-7-13(21)8-10-14/h2-10,15,17,19H,11H2,1H3/t15-,17-,19+/m1/s1
InChIKeyGDCAUZKTHGMTTM-SUMDDJOVSA-N
XLogP3.92
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 53.92
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

methyl (1S,3S,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
CID 792850
methyl (1R,3R,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
CID 98173141
methyl (1S,6S)-2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 6943850
methyl 2-methylidene-6-oxo-4-phenylpiperidine-3-carboxylate
CID 4050196
methyl (1R,2R)-2-phenyl-2,3-dihydro-1H-indene-1-carboxylate
CID 101211176
cis-methyl (1R,5S)-5-(4-chlorophenyl)-2-oxo-3-propylcyclopentane-1-carboxylate
CID 10565777
ethyl 4-(4-chloroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 42600183
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
ethyl 3-(4-chloro-2-nitrobenzoyl)-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
CID 19898289
methyl (2S,3S,6S)-2-methyl-4-oxo-6-phenylpiperidine-3-carboxylate
CID 102519097
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
methyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089859

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,6S)-3-(4-chlorophenyl)sulfanyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,3S,6S)-3-(4-chlorophenyl)sulfanyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate (CID 98161938) is methyl (1R,3S,6S)-3-(4-chlorophenyl)sulfanyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,3S,6S)-3-(4-chlorophenyl)sulfanyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,3S,6S)-3-(4-chlorophenyl)sulfanyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate is COC(=O)[C@H]1C(=O)[C@@H](Sc2ccc(Cl)cc2)C(=O)C[C@@H]1c1ccccc1.
What is the InChIKey of methyl (1R,3S,6S)-3-(4-chlorophenyl)sulfanyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate?
The InChIKey is GDCAUZKTHGMTTM-SUMDDJOVSA-N. The full InChI is InChI=1S/C20H17ClO4S/c1-25-20(24)17-15(12-5-3-2-4-6-12)11-16(22)19(18(17)23)26-14-9-7-13(21)8-10-14/h2-10,15,17,19H,11H2,1H3/t15-,17-,19+/m1/s1.
What are the key properties of methyl (1R,3S,6S)-3-(4-chlorophenyl)sulfanyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate?
methyl (1R,3S,6S)-3-(4-chlorophenyl)sulfanyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate has a molecular weight of 388.87 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,6S)-3-(4-chlorophenyl)sulfanyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 98161938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).