ethyl 3-(4-benzylsulfanylphenyl)-2-chloropropanoate

C18H19ClO2S — CID 12615987

IUPACethyl 3-(4-benzylsulfanylphenyl)-2-chloropropanoate
SMILESCCOC(=O)C(Cl)Cc1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C18H19ClO2S/c1-2-21-18(20)17(19)12-14-8-10-16(11-9-14)22-13-15-6-4-3-5-7-15/h3-11,17H,2,12-13H2,1H3
InChIKeyMKFBVAOSMDWHNM-UHFFFAOYSA-N
MW334.87 g/mol
LogP4.69
Rot. Bonds7

About ethyl 3-(4-benzylsulfanylphenyl)-2-chloropropanoate

ethyl 3-(4-benzylsulfanylphenyl)-2-chloropropanoate (PubChem CID 12615987) has the molecular formula C18H19ClO2S and a molecular weight of 334.87 g/mol. Its IUPAC name is ethyl 3-(4-benzylsulfanylphenyl)-2-chloropropanoate.

Molecular Properties

Compound Nameethyl 3-(4-benzylsulfanylphenyl)-2-chloropropanoate
PubChem CID12615987
Molecular FormulaC18H19ClO2S
Molecular Weight334.87 g/mol
Exact Mass334.08
IUPAC Nameethyl 3-(4-benzylsulfanylphenyl)-2-chloropropanoate
SMILESCCOC(=O)C(Cl)Cc1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C18H19ClO2S/c1-2-21-18(20)17(19)12-14-8-10-16(11-9-14)22-13-15-6-4-3-5-7-15/h3-11,17H,2,12-13H2,1H3
InChIKeyMKFBVAOSMDWHNM-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2,2-difluoro-4-phenyl-4-phenylsulfanylbutanoate
CID 177849913
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
2-(4-Phenylphenyl)sulfanylethyl 2-(2-chloro-2-fluorocyclopropyl)acetate
CID 141560428
Ethyl phenyl(phenylsulfanyl)acetate
CID 5149189
1-(2-Chloro-3-phenylpropionyloxy)-4-(3-phenyl-2-thiocyanatopropionyloxy)butane
CID 12140419
(3S,3aR,7aR)-3-chloro-7a-(4-methylphenyl)sulfanyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
CID 13379931
Butyl 2-(4-chlorophenyl)sulfanyl-2-phenylacetate
CID 101535658
tert-butyl (3S)-3-[chloro-[(R)-(4-methylphenyl)sulfinyl]methyl]-3-methyl-5-phenylpentanoate
CID 134876222
(4S,5S)-3,3-dichloro-4-phenyl-5-phenylsulfanyloxolan-2-one
CID 134919353
Methyl 11-chloro-10-phenylsulfanylundecanoate
CID 164678784
Ethyl 2-(4-chlorophenyl)sulfanyl-3-phenylpropanoate
CID 164680036
ethyl (1S)-1-benzyl-2-phenylsulfanylcyclopropane-1-carboxylate
CID 166441681

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-benzylsulfanylphenyl)-2-chloropropanoate?
The IUPAC name of ethyl 3-(4-benzylsulfanylphenyl)-2-chloropropanoate (CID 12615987) is ethyl 3-(4-benzylsulfanylphenyl)-2-chloropropanoate.
What is the SMILES notation for ethyl 3-(4-benzylsulfanylphenyl)-2-chloropropanoate?
The canonical SMILES for ethyl 3-(4-benzylsulfanylphenyl)-2-chloropropanoate is CCOC(=O)C(Cl)Cc1ccc(SCc2ccccc2)cc1.
What is the InChIKey of ethyl 3-(4-benzylsulfanylphenyl)-2-chloropropanoate?
The InChIKey is MKFBVAOSMDWHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO2S/c1-2-21-18(20)17(19)12-14-8-10-16(11-9-14)22-13-15-6-4-3-5-7-15/h3-11,17H,2,12-13H2,1H3.
What are the key properties of ethyl 3-(4-benzylsulfanylphenyl)-2-chloropropanoate?
ethyl 3-(4-benzylsulfanylphenyl)-2-chloropropanoate has a molecular weight of 334.87 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-benzylsulfanylphenyl)-2-chloropropanoate is sourced from PubChem (CID 12615987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).