methyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutanoate

C19H21ClO3S — CID 66825270

IUPACmethyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutanoate
SMILESCOC(=O)C(CCO)SCCc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H21ClO3S/c1-23-19(22)18(10-12-21)24-13-11-14-2-4-15(5-3-14)16-6-8-17(20)9-7-16/h2-9,18,21H,10-13H2,1H3
InChIKeyPGHREFBJGQYMRZ-UHFFFAOYSA-N
MW364.89 g/mol
LogP4.21
Rot. Bonds8

About methyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutanoate

methyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutanoate (PubChem CID 66825270) has the molecular formula C19H21ClO3S and a molecular weight of 364.89 g/mol. Its IUPAC name is methyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutanoate
PubChem CID66825270
Molecular FormulaC19H21ClO3S
Molecular Weight364.89 g/mol
Exact Mass364.09
IUPAC Namemethyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutanoate
SMILESCOC(=O)C(CCO)SCCc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H21ClO3S/c1-23-19(22)18(10-12-21)24-13-11-14-2-4-15(5-3-14)16-6-8-17(20)9-7-16/h2-9,18,21H,10-13H2,1H3
InChIKeyPGHREFBJGQYMRZ-UHFFFAOYSA-N
XLogP4.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.89
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

sodium 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutan-1-one
CID 86720094
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
2-[3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]sulfanylacetic acid
CID 10684813
4-[4-(4-chlorophenyl)phenyl]butan-2-amine
CID 82541976
methyl 4-(4-chlorophenyl)-2-oxobutanoate
CID 18370340
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
methyl (2R)-3-(4-chlorophenyl)-2-isocyanopropanoate
CID 97291393
methyl 2-[[2-(4-chlorophenyl)ethylamino]methyl]butanoate
CID 115253212
(2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid
CID 122044665
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutanoate?
The IUPAC name of methyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutanoate (CID 66825270) is methyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutanoate.
What is the SMILES notation for methyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutanoate?
The canonical SMILES for methyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutanoate is COC(=O)C(CCO)SCCc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutanoate?
The InChIKey is PGHREFBJGQYMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO3S/c1-23-19(22)18(10-12-21)24-13-11-14-2-4-15(5-3-14)16-6-8-17(20)9-7-16/h2-9,18,21H,10-13H2,1H3.
What are the key properties of methyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutanoate?
methyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutanoate has a molecular weight of 364.89 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutanoate is sourced from PubChem (CID 66825270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).