ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpropanoate

C19H21ClO3S — CID 3054626

IUPACethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(SCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H21ClO3S/c1-4-22-18(21)19(2,3)23-16-9-11-17(12-10-16)24-13-14-5-7-15(20)8-6-14/h5-12H,4,13H2,1-3H3
InChIKeyUCOWDPKRTOGJMW-UHFFFAOYSA-N
MW364.89 g/mol
LogP5.35
Rot. Bonds7

About ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpropanoate

ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpropanoate (PubChem CID 3054626) has the molecular formula C19H21ClO3S and a molecular weight of 364.89 g/mol. Its IUPAC name is ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpropanoate
PubChem CID3054626
Molecular FormulaC19H21ClO3S
Molecular Weight364.89 g/mol
Exact Mass364.09
IUPAC Nameethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(SCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H21ClO3S/c1-4-22-18(21)19(2,3)23-16-9-11-17(12-10-16)24-13-14-5-7-15(20)8-6-14/h5-12H,4,13H2,1-3H3
InChIKeyUCOWDPKRTOGJMW-UHFFFAOYSA-N
XLogP5.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.89
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-Chloro-4-({2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl}sulfanyl)phenoxy]acetic acid
CID 11154732
2-[4-[2-[(4-Chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 11211156
2-[4-[2-[(3,4-Dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 11475460
2-[3-Chloro-4-({2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl}sulfanyl)phenoxy]acetic acid
CID 11396352
Sgd 86-74
CID 3040760
Propanoic acid, 2-(4-((4-chlorophenyl)methoxy)phenoxy)-2-methyl-, ethyl ester
CID 3040761
Butanoic acid, 2-(4-(((4-chlorophenyl)methyl)thio)phenoxy)-2-methyl-, ethyl ester, (+-)-
CID 3054627
Pentanoic acid, 2-(4-(((4-chlorophenyl)methyl)thio)phenoxy)-2-methyl-, ethyl ester, (+-)-
CID 3054628
Ethyl 2-[2-[(4-chlorophenyl)sulfonylmethyl]phenoxy]acetate
CID 2778911
2-[3-[2-(4-Chlorophenyl)ethoxy]phenyl]sulfanyl-2-methylpropanoic acid
CID 10315908
1-Chloro-4-[[4-(methylthio)phenoxy]methyl]benzene
CID 19797095
{4-[3,3-Bis-(4-chloro-phenyl)-allylsulfanyl]-2-trifluoromethyl-phenoxy}-acetic acid
CID 10324141

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpropanoate (CID 3054626) is ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(SCc2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpropanoate?
The InChIKey is UCOWDPKRTOGJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO3S/c1-4-22-18(21)19(2,3)23-16-9-11-17(12-10-16)24-13-14-5-7-15(20)8-6-14/h5-12H,4,13H2,1-3H3.
What are the key properties of ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpropanoate?
ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpropanoate has a molecular weight of 364.89 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 3054626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).