trans-dimethyl (2R,3R)-3-(2-cyclopropyl-2-oxoethyl)-2-ethoxycarbothioylsulfanylcyclobutane-1,1-dicarboxylate

C16H22O6S2 — CID 101084618

IUPACtrans-dimethyl (2R,3R)-3-(2-cyclopropyl-2-oxoethyl)-2-ethoxycarbothioylsulfanylcyclobutane-1,1-dicarboxylate
SMILESCCOC(=S)S[C@@H]1[C@@H](CC(=O)C2CC2)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H22O6S2/c1-4-22-15(23)24-12-10(7-11(17)9-5-6-9)8-16(12,13(18)20-2)14(19)21-3/h9-10,12H,4-8H2,1-3H3/t10-,12+/m0/s1
InChIKeyQYAKDKGYPBQAIY-CMPLNLGQSA-N
MW374.48 g/mol
LogP2.13
Rot. Bonds7

About trans-dimethyl (2R,3R)-3-(2-cyclopropyl-2-oxoethyl)-2-ethoxycarbothioylsulfanylcyclobutane-1,1-dicarboxylate

trans-dimethyl (2R,3R)-3-(2-cyclopropyl-2-oxoethyl)-2-ethoxycarbothioylsulfanylcyclobutane-1,1-dicarboxylate (PubChem CID 101084618) has the molecular formula C16H22O6S2 and a molecular weight of 374.48 g/mol. Its IUPAC name is trans-dimethyl (2R,3R)-3-(2-cyclopropyl-2-oxoethyl)-2-ethoxycarbothioylsulfanylcyclobutane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (2R,3R)-3-(2-cyclopropyl-2-oxoethyl)-2-ethoxycarbothioylsulfanylcyclobutane-1,1-dicarboxylate
PubChem CID101084618
Molecular FormulaC16H22O6S2
Molecular Weight374.48 g/mol
Exact Mass374.09
IUPAC Nametrans-dimethyl (2R,3R)-3-(2-cyclopropyl-2-oxoethyl)-2-ethoxycarbothioylsulfanylcyclobutane-1,1-dicarboxylate
SMILESCCOC(=S)S[C@@H]1[C@@H](CC(=O)C2CC2)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H22O6S2/c1-4-22-15(23)24-12-10(7-11(17)9-5-6-9)8-16(12,13(18)20-2)14(19)21-3/h9-10,12H,4-8H2,1-3H3/t10-,12+/m0/s1
InChIKeyQYAKDKGYPBQAIY-CMPLNLGQSA-N
XLogP2.13
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.13
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'}

Analyze trans-dimethyl (2R,3R)-3-(2-cyclopropyl-2-oxoethyl)-2-ethoxycarbothioylsulfanylcyclobutane-1,1-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-dimethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-3-(2-ethoxy-2-oxoethyl)cyclobutane-1,1-dicarboxylate
CID 15530646
O-ethyl [(2R,3S)-1-benzoyl-3-(2-cyclopropyl-2-oxoethyl)azetidin-2-yl]sulfanylmethanethioate
CID 101084624
diethyl (3R,3aR,6aS)-3-(ethoxycarbothioylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate
CID 10927219
dimethyl 2-methylcyclobutane-1,1-dicarboxylate
CID 574749
dimethyl 2,3-diethyl-4-(iodomethyl)cyclopentane-1,1-dicarboxylate
CID 11440439
ethyl (2S,4S)-4-(2-cyclopropyl-2-oxoethyl)pyrrolidine-2-carboxylate
CID 59628502
diethyl 2-[(1R,2S)-2-ethoxycarbothioylsulfanyl-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]propanedioate
CID 101030366
trans-ethyl (1S,3R)-3-cyano-1-(ethoxycarbonylamino)cyclopentane-1-carboxylate
CID 10912075
dimethyl (3S,3aR,7aR)-3-propyl-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate
CID 177394180
ethyl 1-cyclohexylsulfanylcyclobutane-1-carboxylate
CID 58287574
trans-methyl (1S,3R)-1-ethyl-3-hydroxycyclopentane-1-carboxylate
CID 99996868
methyl 4-(2-cyclopentyl-2-oxoethyl)cyclohexane-1-carboxylate
CID 130283512

Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (2R,3R)-3-(2-cyclopropyl-2-oxoethyl)-2-ethoxycarbothioylsulfanylcyclobutane-1,1-dicarboxylate?
The IUPAC name of trans-dimethyl (2R,3R)-3-(2-cyclopropyl-2-oxoethyl)-2-ethoxycarbothioylsulfanylcyclobutane-1,1-dicarboxylate (CID 101084618) is trans-dimethyl (2R,3R)-3-(2-cyclopropyl-2-oxoethyl)-2-ethoxycarbothioylsulfanylcyclobutane-1,1-dicarboxylate.
What is the SMILES notation for trans-dimethyl (2R,3R)-3-(2-cyclopropyl-2-oxoethyl)-2-ethoxycarbothioylsulfanylcyclobutane-1,1-dicarboxylate?
The canonical SMILES for trans-dimethyl (2R,3R)-3-(2-cyclopropyl-2-oxoethyl)-2-ethoxycarbothioylsulfanylcyclobutane-1,1-dicarboxylate is CCOC(=S)S[C@@H]1[C@@H](CC(=O)C2CC2)CC1(C(=O)OC)C(=O)OC.
What is the InChIKey of trans-dimethyl (2R,3R)-3-(2-cyclopropyl-2-oxoethyl)-2-ethoxycarbothioylsulfanylcyclobutane-1,1-dicarboxylate?
The InChIKey is QYAKDKGYPBQAIY-CMPLNLGQSA-N. The full InChI is InChI=1S/C16H22O6S2/c1-4-22-15(23)24-12-10(7-11(17)9-5-6-9)8-16(12,13(18)20-2)14(19)21-3/h9-10,12H,4-8H2,1-3H3/t10-,12+/m0/s1.
What are the key properties of trans-dimethyl (2R,3R)-3-(2-cyclopropyl-2-oxoethyl)-2-ethoxycarbothioylsulfanylcyclobutane-1,1-dicarboxylate?
trans-dimethyl (2R,3R)-3-(2-cyclopropyl-2-oxoethyl)-2-ethoxycarbothioylsulfanylcyclobutane-1,1-dicarboxylate has a molecular weight of 374.48 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (2R,3R)-3-(2-cyclopropyl-2-oxoethyl)-2-ethoxycarbothioylsulfanylcyclobutane-1,1-dicarboxylate is sourced from PubChem (CID 101084618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).