cis-dimethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-3-(2-ethoxy-2-oxoethyl)cyclobutane-1,1-dicarboxylate

C15H22O7S2 — CID 15530646

IUPACcis-dimethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-3-(2-ethoxy-2-oxoethyl)cyclobutane-1,1-dicarboxylate
SMILESCCOC(=O)C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@H]1SC(=S)OCC
InChIInChI=1S/C15H22O7S2/c1-5-21-10(16)7-9-8-15(12(17)19-3,13(18)20-4)11(9)24-14(23)22-6-2/h9,11H,5-8H2,1-4H3/t9-,11-/m0/s1
InChIKeyMDVUBNAIALBVJQ-ONGXEEELSA-N
MW378.47 g/mol
LogP1.72
Rot. Bonds7

About cis-dimethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-3-(2-ethoxy-2-oxoethyl)cyclobutane-1,1-dicarboxylate

cis-dimethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-3-(2-ethoxy-2-oxoethyl)cyclobutane-1,1-dicarboxylate (PubChem CID 15530646) has the molecular formula C15H22O7S2 and a molecular weight of 378.47 g/mol. Its IUPAC name is cis-dimethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-3-(2-ethoxy-2-oxoethyl)cyclobutane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-3-(2-ethoxy-2-oxoethyl)cyclobutane-1,1-dicarboxylate
PubChem CID15530646
Molecular FormulaC15H22O7S2
Molecular Weight378.47 g/mol
Exact Mass378.08
IUPAC Namecis-dimethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-3-(2-ethoxy-2-oxoethyl)cyclobutane-1,1-dicarboxylate
SMILESCCOC(=O)C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@H]1SC(=S)OCC
InChIInChI=1S/C15H22O7S2/c1-5-21-10(16)7-9-8-15(12(17)19-3,13(18)20-4)11(9)24-14(23)22-6-2/h9,11H,5-8H2,1-4H3/t9-,11-/m0/s1
InChIKeyMDVUBNAIALBVJQ-ONGXEEELSA-N
XLogP1.72
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

trans-dimethyl (2R,3R)-3-(2-cyclopropyl-2-oxoethyl)-2-ethoxycarbothioylsulfanylcyclobutane-1,1-dicarboxylate
CID 101084618
ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate
CID 11097129
ethyl 2-[(1S,2S)-2-fluorocyclopropyl]acetate
CID 171935476
diethyl (3R,3aR,6aS)-3-(ethoxycarbothioylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate
CID 10927219
trans-dimethyl (3S,4R)-3-(2-methoxy-2-oxoethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
CID 10500383
ethyl 2-[(3S,4R)-4-(2-ethoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
CID 1382306
dimethyl 2,3-diethyl-4-(iodomethyl)cyclopentane-1,1-dicarboxylate
CID 11440439
ethyl 2-(4,4-dimethylcyclohexyl)acetate
CID 23001036
diethyl 2-[(1R,2S)-2-ethoxycarbothioylsulfanyl-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]propanedioate
CID 101030366
ethyl 2-(2,2,6,6-tetramethyloxan-4-yl)acetate
CID 54474466
ethyl 2-[(1R,2S)-2-hydroxy-3-methylcyclobutyl]acetate
CID 100980301
dimethyl 2-methylcyclobutane-1,1-dicarboxylate
CID 574749

Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-3-(2-ethoxy-2-oxoethyl)cyclobutane-1,1-dicarboxylate?
The IUPAC name of cis-dimethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-3-(2-ethoxy-2-oxoethyl)cyclobutane-1,1-dicarboxylate (CID 15530646) is cis-dimethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-3-(2-ethoxy-2-oxoethyl)cyclobutane-1,1-dicarboxylate.
What is the SMILES notation for cis-dimethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-3-(2-ethoxy-2-oxoethyl)cyclobutane-1,1-dicarboxylate?
The canonical SMILES for cis-dimethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-3-(2-ethoxy-2-oxoethyl)cyclobutane-1,1-dicarboxylate is CCOC(=O)C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@H]1SC(=S)OCC.
What is the InChIKey of cis-dimethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-3-(2-ethoxy-2-oxoethyl)cyclobutane-1,1-dicarboxylate?
The InChIKey is MDVUBNAIALBVJQ-ONGXEEELSA-N. The full InChI is InChI=1S/C15H22O7S2/c1-5-21-10(16)7-9-8-15(12(17)19-3,13(18)20-4)11(9)24-14(23)22-6-2/h9,11H,5-8H2,1-4H3/t9-,11-/m0/s1.
What are the key properties of cis-dimethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-3-(2-ethoxy-2-oxoethyl)cyclobutane-1,1-dicarboxylate?
cis-dimethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-3-(2-ethoxy-2-oxoethyl)cyclobutane-1,1-dicarboxylate has a molecular weight of 378.47 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-3-(2-ethoxy-2-oxoethyl)cyclobutane-1,1-dicarboxylate is sourced from PubChem (CID 15530646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).