S-methyl 4-bromobenzenecarbothioate

C8H7BrOS — CID 12656733

IUPACS-methyl 4-bromobenzenecarbothioate
SMILESCSC(=O)c1ccc(Br)cc1
InChIInChI=1S/C8H7BrOS/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
InChIKeyREIWMZNDMAMYSD-UHFFFAOYSA-N
MW231.11 g/mol
LogP2.95
Rot. Bonds1

About S-methyl 4-bromobenzenecarbothioate

S-methyl 4-bromobenzenecarbothioate (PubChem CID 12656733) has the molecular formula C8H7BrOS and a molecular weight of 231.11 g/mol. Its IUPAC name is S-methyl 4-bromobenzenecarbothioate.

Molecular Properties

Compound NameS-methyl 4-bromobenzenecarbothioate
PubChem CID12656733
Molecular FormulaC8H7BrOS
Molecular Weight231.11 g/mol
Exact Mass229.94
IUPAC NameS-methyl 4-bromobenzenecarbothioate
SMILESCSC(=O)c1ccc(Br)cc1
InChIInChI=1S/C8H7BrOS/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
InChIKeyREIWMZNDMAMYSD-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
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

p-Bromoacetophenone
CID 7466
S-methyl thiobenzoate
CID 80024
4-Bromobenzaldehyde
CID 70741
1-Butanone, 1-(4-bromophenyl)-
CID 78680
p-Bromopropiophenone
CID 66312
4'-Bromophenacyl thiocyanate
CID 244968
1-(4-Bromophenyl)butane-1,3-dione
CID 432653
1-(4-Bromophenyl)-2-fluoroethan-1-one
CID 10036278
4-Bromobenzoyl fluoride
CID 23234152
1-(4-Bromo-3-fluorophenyl)ethan-1-one
CID 22831914
1-(4-Bromophenyl)-2-methylpropan-1-one
CID 15074783
4'-Bromovalerophenone
CID 81717

Frequently Asked Questions

What is the IUPAC name of S-methyl 4-bromobenzenecarbothioate?
The IUPAC name of S-methyl 4-bromobenzenecarbothioate (CID 12656733) is S-methyl 4-bromobenzenecarbothioate.
What is the SMILES notation for S-methyl 4-bromobenzenecarbothioate?
The canonical SMILES for S-methyl 4-bromobenzenecarbothioate is CSC(=O)c1ccc(Br)cc1.
What is the InChIKey of S-methyl 4-bromobenzenecarbothioate?
The InChIKey is REIWMZNDMAMYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrOS/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3.
What are the key properties of S-methyl 4-bromobenzenecarbothioate?
S-methyl 4-bromobenzenecarbothioate has a molecular weight of 231.11 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 4-bromobenzenecarbothioate is sourced from PubChem (CID 12656733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).