S-(4-bromo-2-methylphenyl) chloromethanethioate

C8H6BrClOS — CID 2757065

IUPACS-(4-bromo-2-methylphenyl) chloromethanethioate
SMILESCc1cc(Br)ccc1SC(=O)Cl
InChIInChI=1S/C8H6BrClOS/c1-5-4-6(9)2-3-7(5)12-8(10)11/h2-4H,1H3
InChIKeyYGSRASLXDGCBPI-UHFFFAOYSA-N
MW265.56 g/mol
LogP4.21
Rot. Bonds1

About S-(4-bromo-2-methylphenyl) chloromethanethioate

S-(4-bromo-2-methylphenyl) chloromethanethioate (PubChem CID 2757065) has the molecular formula C8H6BrClOS and a molecular weight of 265.56 g/mol. Its IUPAC name is S-(4-bromo-2-methylphenyl) chloromethanethioate.

Molecular Properties

Compound NameS-(4-bromo-2-methylphenyl) chloromethanethioate
PubChem CID2757065
Molecular FormulaC8H6BrClOS
Molecular Weight265.56 g/mol
Exact Mass263.90
IUPAC NameS-(4-bromo-2-methylphenyl) chloromethanethioate
SMILESCc1cc(Br)ccc1SC(=O)Cl
InChIInChI=1S/C8H6BrClOS/c1-5-4-6(9)2-3-7(5)12-8(10)11/h2-4H,1H3
InChIKeyYGSRASLXDGCBPI-UHFFFAOYSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.56
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-(4-bromo-2-methylphenyl) chloromethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-1-hydroxysulfanyl-2-methylbenzene
CID 175413472
(4-bromo-2-methylphenyl)sulfanyl-methylcarbamic acid
CID 88829938
tert-butyl 2-(4-bromo-2-methylphenyl)sulfanyl-2-methylpropanoate
CID 59983489
4-(4-bromo-2-methylphenyl)sulfanylphenol
CID 91877655
2-(4-bromo-2-methylphenyl)sulfanyl-N'-(2,4,6-trichlorophenyl)acetohydrazide
CID 5199553
2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone
CID 60634872
4-bromo-1-(4-ethylphenyl)sulfanyl-2-methylbenzene
CID 91877718
(4-bromo-2-methylphenyl)-(2-chloro-4,5-dimethylphenyl)methanone
CID 113319354
4-bromobenzene-1,2-dicarbonyl chloride
CID 14784692
(4-bromo-2-methylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone
CID 43629619
(4-bromo-2-methylphenyl)-(2-methylphenyl)methanone
CID 11150419
4-bromo-2-methylbenzenecarbothioic S-acid
CID 87286158

Frequently Asked Questions

What is the IUPAC name of S-(4-bromo-2-methylphenyl) chloromethanethioate?
The IUPAC name of S-(4-bromo-2-methylphenyl) chloromethanethioate (CID 2757065) is S-(4-bromo-2-methylphenyl) chloromethanethioate.
What is the SMILES notation for S-(4-bromo-2-methylphenyl) chloromethanethioate?
The canonical SMILES for S-(4-bromo-2-methylphenyl) chloromethanethioate is Cc1cc(Br)ccc1SC(=O)Cl.
What is the InChIKey of S-(4-bromo-2-methylphenyl) chloromethanethioate?
The InChIKey is YGSRASLXDGCBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClOS/c1-5-4-6(9)2-3-7(5)12-8(10)11/h2-4H,1H3.
What are the key properties of S-(4-bromo-2-methylphenyl) chloromethanethioate?
S-(4-bromo-2-methylphenyl) chloromethanethioate has a molecular weight of 265.56 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-bromo-2-methylphenyl) chloromethanethioate is sourced from PubChem (CID 2757065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).