ethyl 4-fluoro-4-(4-methoxyphenyl)sulfanylbutanoate

C13H17FO3S — CID 13415030

IUPACethyl 4-fluoro-4-(4-methoxyphenyl)sulfanylbutanoate
SMILESCCOC(=O)CCC(F)Sc1ccc(OC)cc1
InChIInChI=1S/C13H17FO3S/c1-3-17-13(15)9-8-12(14)18-11-6-4-10(16-2)5-7-11/h4-7,12H,3,8-9H2,1-2H3
InChIKeySBECJCJBQVPUOU-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.43
Rot. Bonds7

About ethyl 4-fluoro-4-(4-methoxyphenyl)sulfanylbutanoate

ethyl 4-fluoro-4-(4-methoxyphenyl)sulfanylbutanoate (PubChem CID 13415030) has the molecular formula C13H17FO3S and a molecular weight of 272.34 g/mol. Its IUPAC name is ethyl 4-fluoro-4-(4-methoxyphenyl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 4-fluoro-4-(4-methoxyphenyl)sulfanylbutanoate
PubChem CID13415030
Molecular FormulaC13H17FO3S
Molecular Weight272.34 g/mol
Exact Mass272.09
IUPAC Nameethyl 4-fluoro-4-(4-methoxyphenyl)sulfanylbutanoate
SMILESCCOC(=O)CCC(F)Sc1ccc(OC)cc1
InChIInChI=1S/C13H17FO3S/c1-3-17-13(15)9-8-12(14)18-11-6-4-10(16-2)5-7-11/h4-7,12H,3,8-9H2,1-2H3
InChIKeySBECJCJBQVPUOU-UHFFFAOYSA-N
XLogP3.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-4-(4-methoxyphenyl)sulfanylbutanoate?
The IUPAC name of ethyl 4-fluoro-4-(4-methoxyphenyl)sulfanylbutanoate (CID 13415030) is ethyl 4-fluoro-4-(4-methoxyphenyl)sulfanylbutanoate.
What is the SMILES notation for ethyl 4-fluoro-4-(4-methoxyphenyl)sulfanylbutanoate?
The canonical SMILES for ethyl 4-fluoro-4-(4-methoxyphenyl)sulfanylbutanoate is CCOC(=O)CCC(F)Sc1ccc(OC)cc1.
What is the InChIKey of ethyl 4-fluoro-4-(4-methoxyphenyl)sulfanylbutanoate?
The InChIKey is SBECJCJBQVPUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3S/c1-3-17-13(15)9-8-12(14)18-11-6-4-10(16-2)5-7-11/h4-7,12H,3,8-9H2,1-2H3.
What are the key properties of ethyl 4-fluoro-4-(4-methoxyphenyl)sulfanylbutanoate?
ethyl 4-fluoro-4-(4-methoxyphenyl)sulfanylbutanoate has a molecular weight of 272.34 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-4-(4-methoxyphenyl)sulfanylbutanoate is sourced from PubChem (CID 13415030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).