1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-sulfanylethanone

C12H15BrO2S — CID 116829936

IUPAC1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-sulfanylethanone
SMILESCOc1c(C)c(C)c(Br)c(C)c1C(=O)CS
InChIInChI=1S/C12H15BrO2S/c1-6-7(2)12(15-4)10(9(14)5-16)8(3)11(6)13/h16H,5H2,1-4H3
InChIKeyJCEJWLUTZMSYEW-UHFFFAOYSA-N
MW303.22 g/mol
LogP3.50
Rot. Bonds3

About 1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-sulfanylethanone

1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-sulfanylethanone (PubChem CID 116829936) has the molecular formula C12H15BrO2S and a molecular weight of 303.22 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-sulfanylethanone.

Molecular Properties

Compound Name1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-sulfanylethanone
PubChem CID116829936
Molecular FormulaC12H15BrO2S
Molecular Weight303.22 g/mol
Exact Mass302.00
IUPAC Name1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-sulfanylethanone
SMILESCOc1c(C)c(C)c(Br)c(C)c1C(=O)CS
InChIInChI=1S/C12H15BrO2S/c1-6-7(2)12(15-4)10(9(14)5-16)8(3)11(6)13/h16H,5H2,1-4H3
InChIKeyJCEJWLUTZMSYEW-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-methoxy-N,3,4,6-tetramethylbenzamide
CID 116827649
methyl 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)prop-2-enoate
CID 116843289
1-(2,5-dimethoxy-3,4-dimethylphenyl)-2-sulfanylethanone
CID 116829944
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one
CID 116927740
(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-methylcarbamic acid
CID 115170804
1-(4-methoxy-2,3,6-trimethylphenyl)-2-sulfanylethanone
CID 116829931
2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid
CID 116928722
N-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)carbamoyl chloride
CID 115194439
2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N',N'-dimethylacetohydrazide
CID 116847529
N-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3-hydroxy-N-methylpropanamide
CID 115138956
4-(2-bromo-5-methoxy-3,4,6-trimethylphenyl)butan-2-one
CID 11572987
1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene
CID 116932278

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-sulfanylethanone?
The IUPAC name of 1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-sulfanylethanone (CID 116829936) is 1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-sulfanylethanone.
What is the SMILES notation for 1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-sulfanylethanone?
The canonical SMILES for 1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-sulfanylethanone is COc1c(C)c(C)c(Br)c(C)c1C(=O)CS.
What is the InChIKey of 1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-sulfanylethanone?
The InChIKey is JCEJWLUTZMSYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2S/c1-6-7(2)12(15-4)10(9(14)5-16)8(3)11(6)13/h16H,5H2,1-4H3.
What are the key properties of 1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-sulfanylethanone?
1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-sulfanylethanone has a molecular weight of 303.22 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-sulfanylethanone is sourced from PubChem (CID 116829936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).