ethyl 3-(4-fluorophenyl)-4-(3-methoxyphenyl)sulfanylbutanoate

C19H21FO3S — CID 21306334

IUPACethyl 3-(4-fluorophenyl)-4-(3-methoxyphenyl)sulfanylbutanoate
SMILESCCOC(=O)CC(CSc1cccc(OC)c1)c1ccc(F)cc1
InChIInChI=1S/C19H21FO3S/c1-3-23-19(21)11-15(14-7-9-16(20)10-8-14)13-24-18-6-4-5-17(12-18)22-2/h4-10,12,15H,3,11,13H2,1-2H3
InChIKeyGGUGOZSKZANROL-UHFFFAOYSA-N
MW348.44 g/mol
LogP4.66
Rot. Bonds8

About ethyl 3-(4-fluorophenyl)-4-(3-methoxyphenyl)sulfanylbutanoate

ethyl 3-(4-fluorophenyl)-4-(3-methoxyphenyl)sulfanylbutanoate (PubChem CID 21306334) has the molecular formula C19H21FO3S and a molecular weight of 348.44 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-4-(3-methoxyphenyl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-4-(3-methoxyphenyl)sulfanylbutanoate
PubChem CID21306334
Molecular FormulaC19H21FO3S
Molecular Weight348.44 g/mol
Exact Mass348.12
IUPAC Nameethyl 3-(4-fluorophenyl)-4-(3-methoxyphenyl)sulfanylbutanoate
SMILESCCOC(=O)CC(CSc1cccc(OC)c1)c1ccc(F)cc1
InChIInChI=1S/C19H21FO3S/c1-3-23-19(21)11-15(14-7-9-16(20)10-8-14)13-24-18-6-4-5-17(12-18)22-2/h4-10,12,15H,3,11,13H2,1-2H3
InChIKeyGGUGOZSKZANROL-UHFFFAOYSA-N
XLogP4.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-4-(3-methoxyphenyl)sulfanylbutanoate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-4-(3-methoxyphenyl)sulfanylbutanoate (CID 21306334) is ethyl 3-(4-fluorophenyl)-4-(3-methoxyphenyl)sulfanylbutanoate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-4-(3-methoxyphenyl)sulfanylbutanoate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-4-(3-methoxyphenyl)sulfanylbutanoate is CCOC(=O)CC(CSc1cccc(OC)c1)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-4-(3-methoxyphenyl)sulfanylbutanoate?
The InChIKey is GGUGOZSKZANROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FO3S/c1-3-23-19(21)11-15(14-7-9-16(20)10-8-14)13-24-18-6-4-5-17(12-18)22-2/h4-10,12,15H,3,11,13H2,1-2H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-4-(3-methoxyphenyl)sulfanylbutanoate?
ethyl 3-(4-fluorophenyl)-4-(3-methoxyphenyl)sulfanylbutanoate has a molecular weight of 348.44 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-4-(3-methoxyphenyl)sulfanylbutanoate is sourced from PubChem (CID 21306334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).