S-[4-(2-fluoro-4-sulfamoylphenyl)but-3-enyl] ethanethioate

C12H14FNO3S2 — CID 170480774

IUPACS-[4-(2-fluoro-4-sulfamoylphenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C12H14FNO3S2/c1-9(15)18-7-3-2-4-10-5-6-11(8-12(10)13)19(14,16)17/h2,4-6,8H,3,7H2,1H3,(H2,14,16,17)
InChIKeyAKSSSYJWXKGZML-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.16
Rot. Bonds5

About S-[4-(2-fluoro-4-sulfamoylphenyl)but-3-enyl] ethanethioate

S-[4-(2-fluoro-4-sulfamoylphenyl)but-3-enyl] ethanethioate (PubChem CID 170480774) has the molecular formula C12H14FNO3S2 and a molecular weight of 303.38 g/mol. Its IUPAC name is S-[4-(2-fluoro-4-sulfamoylphenyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2-fluoro-4-sulfamoylphenyl)but-3-enyl] ethanethioate
PubChem CID170480774
Molecular FormulaC12H14FNO3S2
Molecular Weight303.38 g/mol
Exact Mass303.04
IUPAC NameS-[4-(2-fluoro-4-sulfamoylphenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C12H14FNO3S2/c1-9(15)18-7-3-2-4-10-5-6-11(8-12(10)13)19(14,16)17/h2,4-6,8H,3,7H2,1H3,(H2,14,16,17)
InChIKeyAKSSSYJWXKGZML-UHFFFAOYSA-N
XLogP2.16
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[4-[2-fluoro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480614
S-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate
CID 170480115
S-[4-(4,5-difluoro-2-hydroxyphenyl)but-3-enyl] ethanethioate
CID 170480043
4-(4-azidobut-1-enyl)-3-fluorobenzenesulfonamide
CID 170485921
methyl 4-(2-fluoro-4-sulfamoylphenyl)but-3-enoate
CID 170501540
S-[4-(2-amino-4-methylphenyl)but-3-enyl] ethanethioate
CID 170479823
S-[4-(2-bromo-5-fluorophenyl)but-3-enyl] ethanethioate
CID 170481169
S-[4-(2,5-difluoro-4-nitrophenyl)but-3-enyl] ethanethioate
CID 170480781
S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate
CID 169456877
2-[2-(4-acetylsulfanylbut-1-enyl)-5-fluorophenyl]acetic acid
CID 170480635
5-(4-acetylsulfanylbut-1-enyl)-2,4-difluorobenzoic acid
CID 170481239
S-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate
CID 170479664

Frequently Asked Questions

What is the IUPAC name of S-[4-(2-fluoro-4-sulfamoylphenyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(2-fluoro-4-sulfamoylphenyl)but-3-enyl] ethanethioate (CID 170480774) is S-[4-(2-fluoro-4-sulfamoylphenyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(2-fluoro-4-sulfamoylphenyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(2-fluoro-4-sulfamoylphenyl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1ccc(S(N)(=O)=O)cc1F.
What is the InChIKey of S-[4-(2-fluoro-4-sulfamoylphenyl)but-3-enyl] ethanethioate?
The InChIKey is AKSSSYJWXKGZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S2/c1-9(15)18-7-3-2-4-10-5-6-11(8-12(10)13)19(14,16)17/h2,4-6,8H,3,7H2,1H3,(H2,14,16,17).
What are the key properties of S-[4-(2-fluoro-4-sulfamoylphenyl)but-3-enyl] ethanethioate?
S-[4-(2-fluoro-4-sulfamoylphenyl)but-3-enyl] ethanethioate has a molecular weight of 303.38 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2-fluoro-4-sulfamoylphenyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170480774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).