diethyl (1R,2S,4R,5S)-4-chloro-5-phenylsulfanylcyclohexane-1,2-dicarboxylate

C18H23ClO4S — CID 51794453

IUPACdiethyl (1R,2S,4R,5S)-4-chloro-5-phenylsulfanylcyclohexane-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](Cl)[C@@H](Sc2ccccc2)C[C@H]1C(=O)OCC
InChIInChI=1S/C18H23ClO4S/c1-3-22-17(20)13-10-15(19)16(11-14(13)18(21)23-4-2)24-12-8-6-5-7-9-12/h5-9,13-16H,3-4,10-11H2,1-2H3/t13-,14+,15+,16-/m0/s1
InChIKeyAUTVLJMYUKTMEB-JJXSEGSLSA-N
MW370.90 g/mol
LogP3.91
Rot. Bonds6

About diethyl (1R,2S,4R,5S)-4-chloro-5-phenylsulfanylcyclohexane-1,2-dicarboxylate

diethyl (1R,2S,4R,5S)-4-chloro-5-phenylsulfanylcyclohexane-1,2-dicarboxylate (PubChem CID 51794453) has the molecular formula C18H23ClO4S and a molecular weight of 370.90 g/mol. Its IUPAC name is diethyl (1R,2S,4R,5S)-4-chloro-5-phenylsulfanylcyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2S,4R,5S)-4-chloro-5-phenylsulfanylcyclohexane-1,2-dicarboxylate
PubChem CID51794453
Molecular FormulaC18H23ClO4S
Molecular Weight370.90 g/mol
Exact Mass370.10
IUPAC Namediethyl (1R,2S,4R,5S)-4-chloro-5-phenylsulfanylcyclohexane-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](Cl)[C@@H](Sc2ccccc2)C[C@H]1C(=O)OCC
InChIInChI=1S/C18H23ClO4S/c1-3-22-17(20)13-10-15(19)16(11-14(13)18(21)23-4-2)24-12-8-6-5-7-9-12/h5-9,13-16H,3-4,10-11H2,1-2H3/t13-,14+,15+,16-/m0/s1
InChIKeyAUTVLJMYUKTMEB-JJXSEGSLSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.90
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S,2R,5R)-2-hydroxy-5-phenylsulfanylcyclopentane-1-carboxylate
CID 101038851
ethyl (2S,4S)-4-phenylsulfanyloxolane-2-carboxylate
CID 101458998
trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate
CID 101070997
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
ethyl 2-[cyano(cyclopropyl)carbamoyl]-4-phenylsulfanylcyclopentane-1-carboxylate
CID 91198571
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
cis-ethyl (1S,2R)-2-phenoxycyclopropane-1-carboxylate
CID 134969081
ethyl (1R,4R,5R,6R)-2',5'-dioxo-4-phenylsulfanylspiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate
CID 11046233
cis-ethyl (1S,2R)-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 86338840
ethyl (2R,3S)-5-oxo-2-phenyl-4-phenylsulfanyloxolane-3-carboxylate
CID 101262822
ethyl 2-benzoylsulfanylcyclohexane-1-carboxylate
CID 134280836
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2S,4R,5S)-4-chloro-5-phenylsulfanylcyclohexane-1,2-dicarboxylate?
The IUPAC name of diethyl (1R,2S,4R,5S)-4-chloro-5-phenylsulfanylcyclohexane-1,2-dicarboxylate (CID 51794453) is diethyl (1R,2S,4R,5S)-4-chloro-5-phenylsulfanylcyclohexane-1,2-dicarboxylate.
What is the SMILES notation for diethyl (1R,2S,4R,5S)-4-chloro-5-phenylsulfanylcyclohexane-1,2-dicarboxylate?
The canonical SMILES for diethyl (1R,2S,4R,5S)-4-chloro-5-phenylsulfanylcyclohexane-1,2-dicarboxylate is CCOC(=O)[C@H]1C[C@@H](Cl)[C@@H](Sc2ccccc2)C[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (1R,2S,4R,5S)-4-chloro-5-phenylsulfanylcyclohexane-1,2-dicarboxylate?
The InChIKey is AUTVLJMYUKTMEB-JJXSEGSLSA-N. The full InChI is InChI=1S/C18H23ClO4S/c1-3-22-17(20)13-10-15(19)16(11-14(13)18(21)23-4-2)24-12-8-6-5-7-9-12/h5-9,13-16H,3-4,10-11H2,1-2H3/t13-,14+,15+,16-/m0/s1.
What are the key properties of diethyl (1R,2S,4R,5S)-4-chloro-5-phenylsulfanylcyclohexane-1,2-dicarboxylate?
diethyl (1R,2S,4R,5S)-4-chloro-5-phenylsulfanylcyclohexane-1,2-dicarboxylate has a molecular weight of 370.90 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2S,4R,5S)-4-chloro-5-phenylsulfanylcyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 51794453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).