methyl 4-(3,4-difluorophenyl)sulfanyl-2-ethylbut-2-enoate

C13H14F2O2S — CID 77102151

IUPACmethyl 4-(3,4-difluorophenyl)sulfanyl-2-ethylbut-2-enoate
SMILESCCC(=CCSc1ccc(F)c(F)c1)C(=O)OC
InChIInChI=1S/C13H14F2O2S/c1-3-9(13(16)17-2)6-7-18-10-4-5-11(14)12(15)8-10/h4-6,8H,3,7H2,1-2H3
InChIKeyCAFAFDQLUOXTDY-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.57
Rot. Bonds5

About methyl 4-(3,4-difluorophenyl)sulfanyl-2-ethylbut-2-enoate

methyl 4-(3,4-difluorophenyl)sulfanyl-2-ethylbut-2-enoate (PubChem CID 77102151) has the molecular formula C13H14F2O2S and a molecular weight of 272.32 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)sulfanyl-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(3,4-difluorophenyl)sulfanyl-2-ethylbut-2-enoate
PubChem CID77102151
Molecular FormulaC13H14F2O2S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Namemethyl 4-(3,4-difluorophenyl)sulfanyl-2-ethylbut-2-enoate
SMILESCCC(=CCSc1ccc(F)c(F)c1)C(=O)OC
InChIInChI=1S/C13H14F2O2S/c1-3-9(13(16)17-2)6-7-18-10-4-5-11(14)12(15)8-10/h4-6,8H,3,7H2,1-2H3
InChIKeyCAFAFDQLUOXTDY-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-aminophenyl)sulfanyl-2-ethylbut-2-enoate
CID 79134384
methyl 4-(4-amino-2-fluorophenyl)sulfanyl-2-ethylbut-2-enoate
CID 77101153
methyl 4-(2-amino-5-fluorophenyl)sulfanyl-2-ethylbut-2-enoate
CID 79148673
methyl 2-ethyl-4-(2-hydroxyphenyl)sulfanylbut-2-enoate
CID 77102155
methyl (Z)-2-ethyl-4-(2-fluoro-4-methylanilino)but-2-enoate
CID 103236318
methyl 4-(2,4-difluorophenoxy)-2-ethylbut-2-enoate
CID 77100526
methyl 4-(4-amino-2-methoxyphenyl)sulfanyl-2-ethylbut-2-enoate
CID 79829730
methyl 4-(5,6-difluorobenzimidazol-1-yl)-2-ethylbut-2-enoate
CID 77101061
methyl (Z)-2-ethyl-4-(3-fluoro-4-methoxyanilino)but-2-enoate
CID 103237879
2-ethyl-4-(4-methylphenyl)sulfanylbut-2-enoic acid
CID 77101584
methyl 4-(2-aminoethylsulfanyl)-2-ethylbut-2-enoate
CID 77100823
2-(3,4-difluorophenyl)sulfanyl-N-methylacetamide
CID 60665693

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)sulfanyl-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(3,4-difluorophenyl)sulfanyl-2-ethylbut-2-enoate (CID 77102151) is methyl 4-(3,4-difluorophenyl)sulfanyl-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(3,4-difluorophenyl)sulfanyl-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(3,4-difluorophenyl)sulfanyl-2-ethylbut-2-enoate is CCC(=CCSc1ccc(F)c(F)c1)C(=O)OC.
What is the InChIKey of methyl 4-(3,4-difluorophenyl)sulfanyl-2-ethylbut-2-enoate?
The InChIKey is CAFAFDQLUOXTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O2S/c1-3-9(13(16)17-2)6-7-18-10-4-5-11(14)12(15)8-10/h4-6,8H,3,7H2,1-2H3.
What are the key properties of methyl 4-(3,4-difluorophenyl)sulfanyl-2-ethylbut-2-enoate?
methyl 4-(3,4-difluorophenyl)sulfanyl-2-ethylbut-2-enoate has a molecular weight of 272.32 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-difluorophenyl)sulfanyl-2-ethylbut-2-enoate is sourced from PubChem (CID 77102151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).