S-(2-bromo-3-chloro-3-oxopropyl) ethanethioate

C5H6BrClO2S — CID 54208929

IUPACS-(2-bromo-3-chloro-3-oxopropyl) ethanethioate
SMILESCC(=O)SCC(Br)C(=O)Cl
InChIInChI=1S/C5H6BrClO2S/c1-3(8)10-2-4(6)5(7)9/h4H,2H2,1H3
InChIKeyPUNSPCIQTXUYPI-UHFFFAOYSA-N
MW245.52 g/mol
LogP1.79
Rot. Bonds3

About S-(2-bromo-3-chloro-3-oxopropyl) ethanethioate

S-(2-bromo-3-chloro-3-oxopropyl) ethanethioate (PubChem CID 54208929) has the molecular formula C5H6BrClO2S and a molecular weight of 245.52 g/mol. Its IUPAC name is S-(2-bromo-3-chloro-3-oxopropyl) ethanethioate.

Molecular Properties

Compound NameS-(2-bromo-3-chloro-3-oxopropyl) ethanethioate
PubChem CID54208929
Molecular FormulaC5H6BrClO2S
Molecular Weight245.52 g/mol
Exact Mass243.90
IUPAC NameS-(2-bromo-3-chloro-3-oxopropyl) ethanethioate
SMILESCC(=O)SCC(Br)C(=O)Cl
InChIInChI=1S/C5H6BrClO2S/c1-3(8)10-2-4(6)5(7)9/h4H,2H2,1H3
InChIKeyPUNSPCIQTXUYPI-UHFFFAOYSA-N
XLogP1.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.52
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(2-carbonochloridoyl-4-methylpentyl) ethanethioate
CID 12769074
3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoic acid;hydrochloride
CID 88629355
S-(2-methyl-3-oxobutyl) ethanethioate;molecular iodine
CID 161490913
2-(acetylsulfanylmethyl)-4-methylpentanoic acid
CID 13017557
S-(3,3,3-trifluoro-2-hydroxypropyl) ethanethioate
CID 126847710
(2S)-2,3-bis(acetylsulfanyl)propanoic acid
CID 57122350
(2S)-2-bromohexadecanoyl chloride
CID 129383045
(2R)-2-(acetylsulfanylmethyl)-3-sulfanylpropanoic acid
CID 154497388
ethyl 3-acetylsulfanyl-2-aminopropanoate
CID 78146596
S-(2-trimethylsilyloxypropyl) ethanethioate
CID 71623584
S-[(2S)-3-methyl-2-(methyldisulfanyl)butyl] ethanethioate
CID 154619334
2-(acetylsulfanylmethyl)-3-ethylpentanoic acid
CID 139677505

Frequently Asked Questions

What is the IUPAC name of S-(2-bromo-3-chloro-3-oxopropyl) ethanethioate?
The IUPAC name of S-(2-bromo-3-chloro-3-oxopropyl) ethanethioate (CID 54208929) is S-(2-bromo-3-chloro-3-oxopropyl) ethanethioate.
What is the SMILES notation for S-(2-bromo-3-chloro-3-oxopropyl) ethanethioate?
The canonical SMILES for S-(2-bromo-3-chloro-3-oxopropyl) ethanethioate is CC(=O)SCC(Br)C(=O)Cl.
What is the InChIKey of S-(2-bromo-3-chloro-3-oxopropyl) ethanethioate?
The InChIKey is PUNSPCIQTXUYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrClO2S/c1-3(8)10-2-4(6)5(7)9/h4H,2H2,1H3.
What are the key properties of S-(2-bromo-3-chloro-3-oxopropyl) ethanethioate?
S-(2-bromo-3-chloro-3-oxopropyl) ethanethioate has a molecular weight of 245.52 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-bromo-3-chloro-3-oxopropyl) ethanethioate is sourced from PubChem (CID 54208929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).