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

C21H25ClO3S — CID 3054628

IUPACethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpentanoate
SMILESCCCC(C)(Oc1ccc(SCc2ccc(Cl)cc2)cc1)C(=O)OCC
InChIInChI=1S/C21H25ClO3S/c1-4-14-21(3,20(23)24-5-2)25-18-10-12-19(13-11-18)26-15-16-6-8-17(22)9-7-16/h6-13H,4-5,14-15H2,1-3H3
InChIKeyKIQRLJBLHINPQJ-UHFFFAOYSA-N
MW392.95 g/mol
LogP6.13
Rot. Bonds9

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

ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpentanoate (PubChem CID 3054628) has the molecular formula C21H25ClO3S and a molecular weight of 392.95 g/mol. Its IUPAC name is ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpentanoate
PubChem CID3054628
Molecular FormulaC21H25ClO3S
Molecular Weight392.95 g/mol
Exact Mass392.12
IUPAC Nameethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpentanoate
SMILESCCCC(C)(Oc1ccc(SCc2ccc(Cl)cc2)cc1)C(=O)OCC
InChIInChI=1S/C21H25ClO3S/c1-4-14-21(3,20(23)24-5-2)25-18-10-12-19(13-11-18)26-15-16-6-8-17(22)9-7-16/h6-13H,4-5,14-15H2,1-3H3
InChIKeyKIQRLJBLHINPQJ-UHFFFAOYSA-N
XLogP6.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.95
LogP ≤ 56.13
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-methylpentanoate?
The IUPAC name of ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpentanoate (CID 3054628) is ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpentanoate.
What is the SMILES notation for ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpentanoate?
The canonical SMILES for ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpentanoate is CCCC(C)(Oc1ccc(SCc2ccc(Cl)cc2)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpentanoate?
The InChIKey is KIQRLJBLHINPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO3S/c1-4-14-21(3,20(23)24-5-2)25-18-10-12-19(13-11-18)26-15-16-6-8-17(22)9-7-16/h6-13H,4-5,14-15H2,1-3H3.
What are the key properties of ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpentanoate?
ethyl 2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]-2-methylpentanoate has a molecular weight of 392.95 g/mol, XLogP of 6.13, 9 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-methylpentanoate is sourced from PubChem (CID 3054628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).