ethyl 2-(4-chlorophenyl)sulfanyl-3-phenylpropanoate

C17H17ClO2S — CID 164680036

IUPACethyl 2-(4-chlorophenyl)sulfanyl-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClO2S/c1-2-20-17(19)16(12-13-6-4-3-5-7-13)21-15-10-8-14(18)9-11-15/h3-11,16H,2,12H2,1H3
InChIKeyQNBAPSCQYWFBHE-UHFFFAOYSA-N
MW320.84 g/mol
LogP4.61
Rot. Bonds6

About ethyl 2-(4-chlorophenyl)sulfanyl-3-phenylpropanoate

ethyl 2-(4-chlorophenyl)sulfanyl-3-phenylpropanoate (PubChem CID 164680036) has the molecular formula C17H17ClO2S and a molecular weight of 320.84 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)sulfanyl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)sulfanyl-3-phenylpropanoate
PubChem CID164680036
Molecular FormulaC17H17ClO2S
Molecular Weight320.84 g/mol
Exact Mass320.06
IUPAC Nameethyl 2-(4-chlorophenyl)sulfanyl-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClO2S/c1-2-20-17(19)16(12-13-6-4-3-5-7-13)21-15-10-8-14(18)9-11-15/h3-11,16H,2,12H2,1H3
InChIKeyQNBAPSCQYWFBHE-UHFFFAOYSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Chloro-benzenesulfonyl)-3-(2,5-difluoro-phenyl)-2-methyl-propionic acid methyl ester
CID 44400842
Benzenebutanoic acid, gamma-((4-chlorophenyl)thio)-2,4,6-trimethyl-
CID 216039
3-(4-Chlorophenyl)-2-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 10520758
Sodium 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenyl)sulfanylpropanoate
CID 44362960
[(1R,2S)-2-(4-chlorophenyl)sulfanyl-1-phenylpropyl] acetate
CID 44436347
Methyl 2-[4-[3-(4-chlorophenyl)sulfanylpropyl]phenyl]acetate
CID 15612088
2-[4-[3-(4-Chlorophenyl)sulfanylpropyl]phenyl]acetic acid
CID 15612089
Methyl 2-[4-[3-[(4-chlorophenyl)methylsulfanyl]propyl]phenyl]acetate
CID 20134771
Methyl 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]phenyl]acetate
CID 20134777
(2S)-6-[(4-chlorophenyl)sulfanyl]-2-[(4-methylphenyl)sulfanyl]hexanoic acid
CID 168300881
(2S)-6-(4-chlorophenyl)sulfanyl-2-(4-methylphenyl)sulfanylhexanoic acid
CID 176472413
Ethyl 2,2-difluoro-4-phenyl-4-phenylsulfanylbutanoate
CID 177849913

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)sulfanyl-3-phenylpropanoate?
The IUPAC name of ethyl 2-(4-chlorophenyl)sulfanyl-3-phenylpropanoate (CID 164680036) is ethyl 2-(4-chlorophenyl)sulfanyl-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)sulfanyl-3-phenylpropanoate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)sulfanyl-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)Sc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-(4-chlorophenyl)sulfanyl-3-phenylpropanoate?
The InChIKey is QNBAPSCQYWFBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2S/c1-2-20-17(19)16(12-13-6-4-3-5-7-13)21-15-10-8-14(18)9-11-15/h3-11,16H,2,12H2,1H3.
What are the key properties of ethyl 2-(4-chlorophenyl)sulfanyl-3-phenylpropanoate?
ethyl 2-(4-chlorophenyl)sulfanyl-3-phenylpropanoate has a molecular weight of 320.84 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)sulfanyl-3-phenylpropanoate is sourced from PubChem (CID 164680036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).