trans-diethyl (2S,3S)-1-methylsulfanyl-3-phenylcyclopropane-1,2-dicarboxylate

C16H20O4S — CID 23262710

IUPACtrans-diethyl (2S,3S)-1-methylsulfanyl-3-phenylcyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)C1(SC)C(=O)OCC
InChIInChI=1S/C16H20O4S/c1-4-19-14(17)13-12(11-9-7-6-8-10-11)16(13,21-3)15(18)20-5-2/h6-10,12-13H,4-5H2,1-3H3/t12-,13+,16?/m1/s1
InChIKeyGESHKQVBEDVZBM-IMSGDLLMSA-N
MW308.40 g/mol
LogP2.63
Rot. Bonds6

About trans-diethyl (2S,3S)-1-methylsulfanyl-3-phenylcyclopropane-1,2-dicarboxylate

trans-diethyl (2S,3S)-1-methylsulfanyl-3-phenylcyclopropane-1,2-dicarboxylate (PubChem CID 23262710) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is trans-diethyl (2S,3S)-1-methylsulfanyl-3-phenylcyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (2S,3S)-1-methylsulfanyl-3-phenylcyclopropane-1,2-dicarboxylate
PubChem CID23262710
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Nametrans-diethyl (2S,3S)-1-methylsulfanyl-3-phenylcyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)C1(SC)C(=O)OCC
InChIInChI=1S/C16H20O4S/c1-4-19-14(17)13-12(11-9-7-6-8-10-11)16(13,21-3)15(18)20-5-2/h6-10,12-13H,4-5H2,1-3H3/t12-,13+,16?/m1/s1
InChIKeyGESHKQVBEDVZBM-IMSGDLLMSA-N
XLogP2.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

trans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate
CID 102070916
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
6-O-ethyl 2-O,5-O-dimethyl (1S,2S,5R,6R,7S,8R)-3,4,8-triphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate
CID 11800166
2-O,3-O-dibenzyl 1-O-ethyl 1-fluorocyclopropane-1,2,3-tricarboxylate
CID 135063089
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
diethyl 3-formyl-2-phenylcyclopentane-1,1-dicarboxylate
CID 72672577
ethyl 1-ethenyl-2-methyl-3-phenylcyclopropane-1-carboxylate
CID 170387940
diethyl 1-acetyl-2-hydroxy-5-methyl-3-phenylpyrrolidine-2,4-dicarboxylate
CID 132510841
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 101491951
triethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12009005
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557

Frequently Asked Questions

What is the IUPAC name of trans-diethyl (2S,3S)-1-methylsulfanyl-3-phenylcyclopropane-1,2-dicarboxylate?
The IUPAC name of trans-diethyl (2S,3S)-1-methylsulfanyl-3-phenylcyclopropane-1,2-dicarboxylate (CID 23262710) is trans-diethyl (2S,3S)-1-methylsulfanyl-3-phenylcyclopropane-1,2-dicarboxylate.
What is the SMILES notation for trans-diethyl (2S,3S)-1-methylsulfanyl-3-phenylcyclopropane-1,2-dicarboxylate?
The canonical SMILES for trans-diethyl (2S,3S)-1-methylsulfanyl-3-phenylcyclopropane-1,2-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccccc2)C1(SC)C(=O)OCC.
What is the InChIKey of trans-diethyl (2S,3S)-1-methylsulfanyl-3-phenylcyclopropane-1,2-dicarboxylate?
The InChIKey is GESHKQVBEDVZBM-IMSGDLLMSA-N. The full InChI is InChI=1S/C16H20O4S/c1-4-19-14(17)13-12(11-9-7-6-8-10-11)16(13,21-3)15(18)20-5-2/h6-10,12-13H,4-5H2,1-3H3/t12-,13+,16?/m1/s1.
What are the key properties of trans-diethyl (2S,3S)-1-methylsulfanyl-3-phenylcyclopropane-1,2-dicarboxylate?
trans-diethyl (2S,3S)-1-methylsulfanyl-3-phenylcyclopropane-1,2-dicarboxylate has a molecular weight of 308.40 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (2S,3S)-1-methylsulfanyl-3-phenylcyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 23262710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).