4-bromo-2-methoxy-5-methylbenzenethiol

C8H9BrOS — CID 130137178

IUPAC4-bromo-2-methoxy-5-methylbenzenethiol
SMILESCOc1cc(Br)c(C)cc1S
InChIInChI=1S/C8H9BrOS/c1-5-3-8(11)7(10-2)4-6(5)9/h3-4,11H,1-2H3
InChIKeyLRXDZGREZLGEAO-UHFFFAOYSA-N
MW233.13 g/mol
LogP3.05
Rot. Bonds1

About 4-bromo-2-methoxy-5-methylbenzenethiol

4-bromo-2-methoxy-5-methylbenzenethiol (PubChem CID 130137178) has the molecular formula C8H9BrOS and a molecular weight of 233.13 g/mol. Its IUPAC name is 4-bromo-2-methoxy-5-methylbenzenethiol.

Molecular Properties

Compound Name4-bromo-2-methoxy-5-methylbenzenethiol
PubChem CID130137178
Molecular FormulaC8H9BrOS
Molecular Weight233.13 g/mol
Exact Mass231.96
IUPAC Name4-bromo-2-methoxy-5-methylbenzenethiol
SMILESCOc1cc(Br)c(C)cc1S
InChIInChI=1S/C8H9BrOS/c1-5-3-8(11)7(10-2)4-6(5)9/h3-4,11H,1-2H3
InChIKeyLRXDZGREZLGEAO-UHFFFAOYSA-N
XLogP3.05
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.13
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2,4-dimethoxybenzenethiol
CID 50989231
1-bromo-4-methoxy-2,5-dimethylbenzene;hydrobromide
CID 157211395
2-bromo-4,5-dimethylbenzenethiol
CID 50999475
4,5-dimethoxy-2-methylbenzenethiol
CID 43626828
2-bromo-4-fluoro-5-methoxybenzenethiol
CID 171006071
5-iodo-2,4-dimethoxybenzenethiol
CID 91874704
1-(4-bromo-2-methoxy-5-methylphenyl)-2,2,2-trifluoroethanone
CID 169256767
(5-bromo-2-methoxy-4-methylphenyl)methylidenehydrazine
CID 168531018
3,7-dibromo-2-methoxy-8-methyldibenzofuran
CID 159921662
5,11-dibromo-13,15-dimethoxytricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene
CID 129117919
4-bromo-2-methoxy-5-methylaniline;methyl 4-amino-5-methoxy-2-methylbenzoate
CID 165064498
6-bromo-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
CID 15354623

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-5-methylbenzenethiol?
The IUPAC name of 4-bromo-2-methoxy-5-methylbenzenethiol (CID 130137178) is 4-bromo-2-methoxy-5-methylbenzenethiol.
What is the SMILES notation for 4-bromo-2-methoxy-5-methylbenzenethiol?
The canonical SMILES for 4-bromo-2-methoxy-5-methylbenzenethiol is COc1cc(Br)c(C)cc1S.
What is the InChIKey of 4-bromo-2-methoxy-5-methylbenzenethiol?
The InChIKey is LRXDZGREZLGEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrOS/c1-5-3-8(11)7(10-2)4-6(5)9/h3-4,11H,1-2H3.
What are the key properties of 4-bromo-2-methoxy-5-methylbenzenethiol?
4-bromo-2-methoxy-5-methylbenzenethiol has a molecular weight of 233.13 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-5-methylbenzenethiol is sourced from PubChem (CID 130137178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).