S-[4-(2-bromo-5-chlorophenyl)but-3-enyl] ethanethioate

C12H12BrClOS — CID 170481167

IUPACS-[4-(2-bromo-5-chlorophenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cc(Cl)ccc1Br
InChIInChI=1S/C12H12BrClOS/c1-9(15)16-7-3-2-4-10-8-11(14)5-6-12(10)13/h2,4-6,8H,3,7H2,1H3
InChIKeyFMCJDELSUMJCJY-UHFFFAOYSA-N
MW319.65 g/mol
LogP4.79
Rot. Bonds4

About S-[4-(2-bromo-5-chlorophenyl)but-3-enyl] ethanethioate

S-[4-(2-bromo-5-chlorophenyl)but-3-enyl] ethanethioate (PubChem CID 170481167) has the molecular formula C12H12BrClOS and a molecular weight of 319.65 g/mol. Its IUPAC name is S-[4-(2-bromo-5-chlorophenyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2-bromo-5-chlorophenyl)but-3-enyl] ethanethioate
PubChem CID170481167
Molecular FormulaC12H12BrClOS
Molecular Weight319.65 g/mol
Exact Mass317.95
IUPAC NameS-[4-(2-bromo-5-chlorophenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cc(Cl)ccc1Br
InChIInChI=1S/C12H12BrClOS/c1-9(15)16-7-3-2-4-10-8-11(14)5-6-12(10)13/h2,4-6,8H,3,7H2,1H3
InChIKeyFMCJDELSUMJCJY-UHFFFAOYSA-N
XLogP4.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.65
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bromo-5-fluorophenyl)but-3-enyl] ethanethioate
CID 170481169
N-[4-(2-bromo-5-chlorophenyl)but-3-enyl]acetamide
CID 170489725
S-[4-(2-bromo-4-methylphenyl)but-3-enyl] ethanethioate
CID 170481160
S-[3-(2-bromo-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169458251
5-(4-acetylsulfanylbut-1-enyl)-2-bromobenzoic acid
CID 170481223
S-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-enyl] ethanethioate
CID 170480717
S-[4-(4,5-difluoro-2-hydroxyphenyl)but-3-enyl] ethanethioate
CID 170480043
4-(2-bromo-5-chlorophenyl)but-3-enal
CID 170482888
S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)but-3-enyl] ethanethioate
CID 170481200
S-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170481235
2-[2-(3-acetylsulfanylprop-1-enyl)-4-chlorophenyl]acetic acid
CID 169457724
S-[4-(3-chloro-5-hydroxyphenyl)but-3-enyl] ethanethioate
CID 170479685

Frequently Asked Questions

What is the IUPAC name of S-[4-(2-bromo-5-chlorophenyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(2-bromo-5-chlorophenyl)but-3-enyl] ethanethioate (CID 170481167) is S-[4-(2-bromo-5-chlorophenyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(2-bromo-5-chlorophenyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(2-bromo-5-chlorophenyl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1cc(Cl)ccc1Br.
What is the InChIKey of S-[4-(2-bromo-5-chlorophenyl)but-3-enyl] ethanethioate?
The InChIKey is FMCJDELSUMJCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClOS/c1-9(15)16-7-3-2-4-10-8-11(14)5-6-12(10)13/h2,4-6,8H,3,7H2,1H3.
What are the key properties of S-[4-(2-bromo-5-chlorophenyl)but-3-enyl] ethanethioate?
S-[4-(2-bromo-5-chlorophenyl)but-3-enyl] ethanethioate has a molecular weight of 319.65 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2-bromo-5-chlorophenyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170481167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).