dimethyl (3R)-2-ethoxycarbothioylsulfanyl-3-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropane-1,1-dicarboxylate

C18H19FO6S2 — CID 134970494

IUPACdimethyl (3R)-2-ethoxycarbothioylsulfanyl-3-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropane-1,1-dicarboxylate
SMILESCCOC(=S)SC1[C@H](CC(=O)c2ccc(F)cc2)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H19FO6S2/c1-4-25-17(26)27-14-12(18(14,15(21)23-2)16(22)24-3)9-13(20)10-5-7-11(19)8-6-10/h5-8,12,14H,4,9H2,1-3H3/t12-,14?/m0/s1
InChIKeyWDMTWAZQOKICTA-NBFOIZRFSA-N
MW414.48 g/mol
LogP2.78
Rot. Bonds7

About dimethyl (3R)-2-ethoxycarbothioylsulfanyl-3-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropane-1,1-dicarboxylate

dimethyl (3R)-2-ethoxycarbothioylsulfanyl-3-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropane-1,1-dicarboxylate (PubChem CID 134970494) has the molecular formula C18H19FO6S2 and a molecular weight of 414.48 g/mol. Its IUPAC name is dimethyl (3R)-2-ethoxycarbothioylsulfanyl-3-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R)-2-ethoxycarbothioylsulfanyl-3-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropane-1,1-dicarboxylate
PubChem CID134970494
Molecular FormulaC18H19FO6S2
Molecular Weight414.48 g/mol
Exact Mass414.06
IUPAC Namedimethyl (3R)-2-ethoxycarbothioylsulfanyl-3-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropane-1,1-dicarboxylate
SMILESCCOC(=S)SC1[C@H](CC(=O)c2ccc(F)cc2)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H19FO6S2/c1-4-25-17(26)27-14-12(18(14,15(21)23-2)16(22)24-3)9-13(20)10-5-7-11(19)8-6-10/h5-8,12,14H,4,9H2,1-3H3/t12-,14?/m0/s1
InChIKeyWDMTWAZQOKICTA-NBFOIZRFSA-N
XLogP2.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3R)-2-ethoxycarbothioylsulfanyl-3-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl (3R)-2-ethoxycarbothioylsulfanyl-3-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropane-1,1-dicarboxylate (CID 134970494) is dimethyl (3R)-2-ethoxycarbothioylsulfanyl-3-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3R)-2-ethoxycarbothioylsulfanyl-3-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3R)-2-ethoxycarbothioylsulfanyl-3-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropane-1,1-dicarboxylate is CCOC(=S)SC1[C@H](CC(=O)c2ccc(F)cc2)C1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (3R)-2-ethoxycarbothioylsulfanyl-3-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is WDMTWAZQOKICTA-NBFOIZRFSA-N. The full InChI is InChI=1S/C18H19FO6S2/c1-4-25-17(26)27-14-12(18(14,15(21)23-2)16(22)24-3)9-13(20)10-5-7-11(19)8-6-10/h5-8,12,14H,4,9H2,1-3H3/t12-,14?/m0/s1.
What are the key properties of dimethyl (3R)-2-ethoxycarbothioylsulfanyl-3-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropane-1,1-dicarboxylate?
dimethyl (3R)-2-ethoxycarbothioylsulfanyl-3-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 414.48 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R)-2-ethoxycarbothioylsulfanyl-3-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 134970494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).