S-[(2-bromophenyl)methyl] ethanethioate

C9H9BrOS — CID 59749687

IUPACS-[(2-bromophenyl)methyl] ethanethioate
SMILESCC(=O)SCc1ccccc1Br
InChIInChI=1S/C9H9BrOS/c1-7(11)12-6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3
InChIKeyIDXCVDRJGRYLGO-UHFFFAOYSA-N
MW245.14 g/mol
LogP3.23
Rot. Bonds2

About S-[(2-bromophenyl)methyl] ethanethioate

S-[(2-bromophenyl)methyl] ethanethioate (PubChem CID 59749687) has the molecular formula C9H9BrOS and a molecular weight of 245.14 g/mol. Its IUPAC name is S-[(2-bromophenyl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(2-bromophenyl)methyl] ethanethioate
PubChem CID59749687
Molecular FormulaC9H9BrOS
Molecular Weight245.14 g/mol
Exact Mass243.96
IUPAC NameS-[(2-bromophenyl)methyl] ethanethioate
SMILESCC(=O)SCc1ccccc1Br
InChIInChI=1S/C9H9BrOS/c1-7(11)12-6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3
InChIKeyIDXCVDRJGRYLGO-UHFFFAOYSA-N
XLogP3.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.14
LogP ≤ 53.23
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

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CID 4108138
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N-[(2-bromophenyl)methyl]acetamide
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S-[2-(2-bromophenyl)-2-methylpropyl] ethanethioate
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S-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] ethanethioate
CID 174369159
2-amino-3-[(2-bromophenyl)methylsulfanyl]propanoic acid
CID 24698640
N-[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 2191850
N-[(2-bromophenyl)methyl]-2-oxopropanamide
CID 110478310
1-(2-bromophenyl)pentane-2,3-dione
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1-(2-bromophenyl)-3,3-dimethylbutan-2-one
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Frequently Asked Questions

What is the IUPAC name of S-[(2-bromophenyl)methyl] ethanethioate?
The IUPAC name of S-[(2-bromophenyl)methyl] ethanethioate (CID 59749687) is S-[(2-bromophenyl)methyl] ethanethioate.
What is the SMILES notation for S-[(2-bromophenyl)methyl] ethanethioate?
The canonical SMILES for S-[(2-bromophenyl)methyl] ethanethioate is CC(=O)SCc1ccccc1Br.
What is the InChIKey of S-[(2-bromophenyl)methyl] ethanethioate?
The InChIKey is IDXCVDRJGRYLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrOS/c1-7(11)12-6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3.
What are the key properties of S-[(2-bromophenyl)methyl] ethanethioate?
S-[(2-bromophenyl)methyl] ethanethioate has a molecular weight of 245.14 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2-bromophenyl)methyl] ethanethioate is sourced from PubChem (CID 59749687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).