S-(3-bromophenyl) ethanethioate

C8H7BrOS — CID 71374837

IUPACS-(3-bromophenyl) ethanethioate
SMILESCC(=O)Sc1cccc(Br)c1
InChIInChI=1S/C8H7BrOS/c1-6(10)11-8-4-2-3-7(9)5-8/h2-5H,1H3
InChIKeyFEFUIDALTGGVND-UHFFFAOYSA-N
MW231.11 g/mol
LogP3.09
Rot. Bonds1

About S-(3-bromophenyl) ethanethioate

S-(3-bromophenyl) ethanethioate (PubChem CID 71374837) has the molecular formula C8H7BrOS and a molecular weight of 231.11 g/mol. Its IUPAC name is S-(3-bromophenyl) ethanethioate.

Molecular Properties

Compound NameS-(3-bromophenyl) ethanethioate
PubChem CID71374837
Molecular FormulaC8H7BrOS
Molecular Weight231.11 g/mol
Exact Mass229.94
IUPAC NameS-(3-bromophenyl) ethanethioate
SMILESCC(=O)Sc1cccc(Br)c1
InChIInChI=1S/C8H7BrOS/c1-6(10)11-8-4-2-3-7(9)5-8/h2-5H,1H3
InChIKeyFEFUIDALTGGVND-UHFFFAOYSA-N
XLogP3.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.11
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-hydroxysulfanylbenzene
CID 142318531
1-bromo-3-methylsulfanylbenzene
CID 2735627
5-(3-bromophenyl)sulfanylpentan-2-one
CID 62804795
3-(3-bromophenyl)sulfanyl-2-methylbutanoic acid
CID 79391052
2-(3-bromophenyl)sulfanyl-2-fluoroacetic acid
CID 79357808
tert-butyl 2-(3-bromophenyl)sulfanyl-2-methylpropanoate
CID 22708167
2-(3-bromophenyl)sulfanylpropanehydrazide
CID 63579968
1-(3-bromophenyl)sulfanylcyclopropane-1-carboxylic acid
CID 66144703
S-[4-[bis(4-acetylsulfanylphenyl)-(4-bromophenyl)methyl]phenyl] ethanethioate
CID 101155207
S-[3-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methylprop-2-enethioate
CID 23503949
2-(3-bromophenyl)sulfanyl-1-(4-methylphenyl)ethanone
CID 63407740
2-(3-bromophenyl)sulfanyl-4-methylbenzoic acid
CID 55119725

Frequently Asked Questions

What is the IUPAC name of S-(3-bromophenyl) ethanethioate?
The IUPAC name of S-(3-bromophenyl) ethanethioate (CID 71374837) is S-(3-bromophenyl) ethanethioate.
What is the SMILES notation for S-(3-bromophenyl) ethanethioate?
The canonical SMILES for S-(3-bromophenyl) ethanethioate is CC(=O)Sc1cccc(Br)c1.
What is the InChIKey of S-(3-bromophenyl) ethanethioate?
The InChIKey is FEFUIDALTGGVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrOS/c1-6(10)11-8-4-2-3-7(9)5-8/h2-5H,1H3.
What are the key properties of S-(3-bromophenyl) ethanethioate?
S-(3-bromophenyl) ethanethioate has a molecular weight of 231.11 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-bromophenyl) ethanethioate is sourced from PubChem (CID 71374837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).