2-bromo-4-methyl-3,6-bis(methylsulfanyl)phenol

C9H11BrOS2 — CID 84715006

IUPAC2-bromo-4-methyl-3,6-bis(methylsulfanyl)phenol
SMILESCSc1cc(C)c(SC)c(Br)c1O
InChIInChI=1S/C9H11BrOS2/c1-5-4-6(12-2)8(11)7(10)9(5)13-3/h4,11H,1-3H3
InChIKeyLKOOJTUKURKEPM-UHFFFAOYSA-N
MW279.22 g/mol
LogP3.91
Rot. Bonds2

About 2-bromo-4-methyl-3,6-bis(methylsulfanyl)phenol

2-bromo-4-methyl-3,6-bis(methylsulfanyl)phenol (PubChem CID 84715006) has the molecular formula C9H11BrOS2 and a molecular weight of 279.22 g/mol. Its IUPAC name is 2-bromo-4-methyl-3,6-bis(methylsulfanyl)phenol.

Molecular Properties

Compound Name2-bromo-4-methyl-3,6-bis(methylsulfanyl)phenol
PubChem CID84715006
Molecular FormulaC9H11BrOS2
Molecular Weight279.22 g/mol
Exact Mass277.94
IUPAC Name2-bromo-4-methyl-3,6-bis(methylsulfanyl)phenol
SMILESCSc1cc(C)c(SC)c(Br)c1O
InChIInChI=1S/C9H11BrOS2/c1-5-4-6(12-2)8(11)7(10)9(5)13-3/h4,11H,1-3H3
InChIKeyLKOOJTUKURKEPM-UHFFFAOYSA-N
XLogP3.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-3,6-bis(methylsulfanyl)phenol?
The IUPAC name of 2-bromo-4-methyl-3,6-bis(methylsulfanyl)phenol (CID 84715006) is 2-bromo-4-methyl-3,6-bis(methylsulfanyl)phenol.
What is the SMILES notation for 2-bromo-4-methyl-3,6-bis(methylsulfanyl)phenol?
The canonical SMILES for 2-bromo-4-methyl-3,6-bis(methylsulfanyl)phenol is CSc1cc(C)c(SC)c(Br)c1O.
What is the InChIKey of 2-bromo-4-methyl-3,6-bis(methylsulfanyl)phenol?
The InChIKey is LKOOJTUKURKEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrOS2/c1-5-4-6(12-2)8(11)7(10)9(5)13-3/h4,11H,1-3H3.
What are the key properties of 2-bromo-4-methyl-3,6-bis(methylsulfanyl)phenol?
2-bromo-4-methyl-3,6-bis(methylsulfanyl)phenol has a molecular weight of 279.22 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-3,6-bis(methylsulfanyl)phenol is sourced from PubChem (CID 84715006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).