methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-phenylpropanoate

C17H17ClO2S — CID 114789998

IUPACmethyl 3-[(4-chlorophenyl)methylsulfanyl]-2-phenylpropanoate
SMILESCOC(=O)C(CSCc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H17ClO2S/c1-20-17(19)16(14-5-3-2-4-6-14)12-21-11-13-7-9-15(18)10-8-13/h2-10,16H,11-12H2,1H3
InChIKeyXBNOOVUMLYPQJN-UHFFFAOYSA-N
MW320.84 g/mol
LogP4.53
Rot. Bonds6

About methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-phenylpropanoate

methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-phenylpropanoate (PubChem CID 114789998) has the molecular formula C17H17ClO2S and a molecular weight of 320.84 g/mol. Its IUPAC name is methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(4-chlorophenyl)methylsulfanyl]-2-phenylpropanoate
PubChem CID114789998
Molecular FormulaC17H17ClO2S
Molecular Weight320.84 g/mol
Exact Mass320.06
IUPAC Namemethyl 3-[(4-chlorophenyl)methylsulfanyl]-2-phenylpropanoate
SMILESCOC(=O)C(CSCc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H17ClO2S/c1-20-17(19)16(14-5-3-2-4-6-14)12-21-11-13-7-9-15(18)10-8-13/h2-10,16H,11-12H2,1H3
InChIKeyXBNOOVUMLYPQJN-UHFFFAOYSA-N
XLogP4.53
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 ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(5-chloro-2-fluoroanilino)-2-phenylpropanoate
CID 64566464
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
methyl 4-amino-2-phenylbutanoate;hydrochloride
CID 66905089
methyl 3-(4-chloro-2-fluoroanilino)-2-phenylpropanoate
CID 64561132
methyl 3-(3-chloroanilino)-2-phenylpropanoate
CID 64565623
methyl 2-amino-3-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoate
CID 103038131
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoate
CID 43407113
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl 4-amino-2-phenylpentanoate
CID 57041145
(2S)-1-[(4-chlorophenyl)methylsulfanyl]propan-2-amine
CID 104971612
methyl 3-methylsulfinyl-2-phenylpropanoate
CID 64559431
methyl 3-[ethyl(methyl)amino]-2-phenylpropanoate
CID 64567687

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-phenylpropanoate?
The IUPAC name of methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-phenylpropanoate (CID 114789998) is methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-phenylpropanoate.
What is the SMILES notation for methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-phenylpropanoate?
The canonical SMILES for methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-phenylpropanoate is COC(=O)C(CSCc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-phenylpropanoate?
The InChIKey is XBNOOVUMLYPQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2S/c1-20-17(19)16(14-5-3-2-4-6-14)12-21-11-13-7-9-15(18)10-8-13/h2-10,16H,11-12H2,1H3.
What are the key properties of methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-phenylpropanoate?
methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-phenylpropanoate has a molecular weight of 320.84 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-phenylpropanoate is sourced from PubChem (CID 114789998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).