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

C20H23ClO3S — CID 3054627

IUPACethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylbutanoate
SMILESCCOC(=O)C(C)(CC)Oc1ccc(SCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H23ClO3S/c1-4-20(3,19(22)23-5-2)24-17-10-12-18(13-11-17)25-14-15-6-8-16(21)9-7-15/h6-13H,4-5,14H2,1-3H3
InChIKeyHSQWFBIWQRRXJS-UHFFFAOYSA-N
MW378.92 g/mol
LogP5.74
Rot. Bonds8

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

ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylbutanoate (PubChem CID 3054627) has the molecular formula C20H23ClO3S and a molecular weight of 378.92 g/mol. Its IUPAC name is ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylbutanoate
PubChem CID3054627
Molecular FormulaC20H23ClO3S
Molecular Weight378.92 g/mol
Exact Mass378.11
IUPAC Nameethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylbutanoate
SMILESCCOC(=O)C(C)(CC)Oc1ccc(SCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H23ClO3S/c1-4-20(3,19(22)23-5-2)24-17-10-12-18(13-11-17)25-14-15-6-8-16(21)9-7-15/h6-13H,4-5,14H2,1-3H3
InChIKeyHSQWFBIWQRRXJS-UHFFFAOYSA-N
XLogP5.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.92
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylbutanoate?
The IUPAC name of ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylbutanoate (CID 3054627) is ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylbutanoate.
What is the SMILES notation for ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylbutanoate?
The canonical SMILES for ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylbutanoate is CCOC(=O)C(C)(CC)Oc1ccc(SCc2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylbutanoate?
The InChIKey is HSQWFBIWQRRXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO3S/c1-4-20(3,19(22)23-5-2)24-17-10-12-18(13-11-17)25-14-15-6-8-16(21)9-7-15/h6-13H,4-5,14H2,1-3H3.
What are the key properties of ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylbutanoate?
ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylbutanoate has a molecular weight of 378.92 g/mol, XLogP of 5.74, 8 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-methylbutanoate is sourced from PubChem (CID 3054627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).