[(2R,3R)-1,1-dichloro-1-fluoro-3-(4-methylphenyl)sulfanylhept-6-en-2-yl] (2R)-2-phenylpropanoate

C23H25Cl2FO2S — CID 10004148

IUPAC[(2R,3R)-1,1-dichloro-1-fluoro-3-(4-methylphenyl)sulfanylhept-6-en-2-yl] (2R)-2-phenylpropanoate
SMILESC=CCC[C@@H](Sc1ccc(C)cc1)[C@@H](OC(=O)[C@H](C)c1ccccc1)C(F)(Cl)Cl
InChIInChI=1S/C23H25Cl2FO2S/c1-4-5-11-20(29-19-14-12-16(2)13-15-19)21(23(24,25)26)28-22(27)17(3)18-9-7-6-8-10-18/h4,6-10,12-15,17,20-21H,1,5,11H2,2-3H3/t17-,20-,21-/m1/s1
InChIKeyNCONNEXIMLFTSL-DUXKGJEZSA-N
MW455.42 g/mol
LogP7.24
Rot. Bonds10

About [(2R,3R)-1,1-dichloro-1-fluoro-3-(4-methylphenyl)sulfanylhept-6-en-2-yl] (2R)-2-phenylpropanoate

[(2R,3R)-1,1-dichloro-1-fluoro-3-(4-methylphenyl)sulfanylhept-6-en-2-yl] (2R)-2-phenylpropanoate (PubChem CID 10004148) has the molecular formula C23H25Cl2FO2S and a molecular weight of 455.42 g/mol. Its IUPAC name is [(2R,3R)-1,1-dichloro-1-fluoro-3-(4-methylphenyl)sulfanylhept-6-en-2-yl] (2R)-2-phenylpropanoate.

Molecular Properties

Compound Name[(2R,3R)-1,1-dichloro-1-fluoro-3-(4-methylphenyl)sulfanylhept-6-en-2-yl] (2R)-2-phenylpropanoate
PubChem CID10004148
Molecular FormulaC23H25Cl2FO2S
Molecular Weight455.42 g/mol
Exact Mass454.09
IUPAC Name[(2R,3R)-1,1-dichloro-1-fluoro-3-(4-methylphenyl)sulfanylhept-6-en-2-yl] (2R)-2-phenylpropanoate
SMILESC=CCC[C@@H](Sc1ccc(C)cc1)[C@@H](OC(=O)[C@H](C)c1ccccc1)C(F)(Cl)Cl
InChIInChI=1S/C23H25Cl2FO2S/c1-4-5-11-20(29-19-14-12-16(2)13-15-19)21(23(24,25)26)28-22(27)17(3)18-9-7-6-8-10-18/h4,6-10,12-15,17,20-21H,1,5,11H2,2-3H3/t17-,20-,21-/m1/s1
InChIKeyNCONNEXIMLFTSL-DUXKGJEZSA-N
XLogP7.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.42
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfanylphenyl)propanoate
CID 16755365
Ethyl 4-fluoro-alpha-[[(2-fluorophenyl)thio]methyl]benzeneacetate
CID 19927552
Ethyl 3-(2,4-difluorophenyl)-2-[4-(ethylidene-methyl-oxo-lambda6-sulfanyl)phenyl]propanoate
CID 123157448
2,2,2-Trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(3-hydroxypropyl)phenyl]methyl]butanoate
CID 141229649
2,2,2-Trichloroethyl 4-(4-fluorophenyl)sulfanyl-2-[[4-(2-hydroxyethyl)phenyl]methyl]butanoate
CID 141229656
2-(4-Phenylphenyl)sulfanylethyl 2-(2-chloro-2-fluorocyclopropyl)acetate
CID 141560428
Ethyl 2-(4-cyclopropylsulfanylphenyl)-3-(2,4-difluorophenyl)propanoate
CID 144213946
Ethyl 2-(4-benzylsulfanyl-3-fluorophenyl)-2-methylpropanoate
CID 176157293
Methyl 2-(4-benzylsulfanyl-2-fluorophenyl)-2-methylpropanoate
CID 176157697
Ethyl phenyl(phenylsulfanyl)acetate
CID 5149189
methyl (2S)-2-phenyl-3-phenylsulfanylpropanoate
CID 95909208
Propan-2-yl 2-phenyl-7,7-bis(phenylsulfanyl)heptanoate
CID 101106184

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1,1-dichloro-1-fluoro-3-(4-methylphenyl)sulfanylhept-6-en-2-yl] (2R)-2-phenylpropanoate?
The IUPAC name of [(2R,3R)-1,1-dichloro-1-fluoro-3-(4-methylphenyl)sulfanylhept-6-en-2-yl] (2R)-2-phenylpropanoate (CID 10004148) is [(2R,3R)-1,1-dichloro-1-fluoro-3-(4-methylphenyl)sulfanylhept-6-en-2-yl] (2R)-2-phenylpropanoate.
What is the SMILES notation for [(2R,3R)-1,1-dichloro-1-fluoro-3-(4-methylphenyl)sulfanylhept-6-en-2-yl] (2R)-2-phenylpropanoate?
The canonical SMILES for [(2R,3R)-1,1-dichloro-1-fluoro-3-(4-methylphenyl)sulfanylhept-6-en-2-yl] (2R)-2-phenylpropanoate is C=CCC[C@@H](Sc1ccc(C)cc1)[C@@H](OC(=O)[C@H](C)c1ccccc1)C(F)(Cl)Cl.
What is the InChIKey of [(2R,3R)-1,1-dichloro-1-fluoro-3-(4-methylphenyl)sulfanylhept-6-en-2-yl] (2R)-2-phenylpropanoate?
The InChIKey is NCONNEXIMLFTSL-DUXKGJEZSA-N. The full InChI is InChI=1S/C23H25Cl2FO2S/c1-4-5-11-20(29-19-14-12-16(2)13-15-19)21(23(24,25)26)28-22(27)17(3)18-9-7-6-8-10-18/h4,6-10,12-15,17,20-21H,1,5,11H2,2-3H3/t17-,20-,21-/m1/s1.
What are the key properties of [(2R,3R)-1,1-dichloro-1-fluoro-3-(4-methylphenyl)sulfanylhept-6-en-2-yl] (2R)-2-phenylpropanoate?
[(2R,3R)-1,1-dichloro-1-fluoro-3-(4-methylphenyl)sulfanylhept-6-en-2-yl] (2R)-2-phenylpropanoate has a molecular weight of 455.42 g/mol, XLogP of 7.24, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1,1-dichloro-1-fluoro-3-(4-methylphenyl)sulfanylhept-6-en-2-yl] (2R)-2-phenylpropanoate is sourced from PubChem (CID 10004148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).