1-bromo-3-(3-methylsulfanylphenyl)benzene

C13H11BrS — CID 15661513

IUPAC1-bromo-3-(3-methylsulfanylphenyl)benzene
SMILESCSc1cccc(-c2cccc(Br)c2)c1
InChIInChI=1S/C13H11BrS/c1-15-13-7-3-5-11(9-13)10-4-2-6-12(14)8-10/h2-9H,1H3
InChIKeyDGURKULXXPJOCV-UHFFFAOYSA-N
MW279.20 g/mol
LogP4.84
Rot. Bonds2

About 1-bromo-3-(3-methylsulfanylphenyl)benzene

1-bromo-3-(3-methylsulfanylphenyl)benzene (PubChem CID 15661513) has the molecular formula C13H11BrS and a molecular weight of 279.20 g/mol. Its IUPAC name is 1-bromo-3-(3-methylsulfanylphenyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(3-methylsulfanylphenyl)benzene
PubChem CID15661513
Molecular FormulaC13H11BrS
Molecular Weight279.20 g/mol
Exact Mass277.98
IUPAC Name1-bromo-3-(3-methylsulfanylphenyl)benzene
SMILESCSc1cccc(-c2cccc(Br)c2)c1
InChIInChI=1S/C13H11BrS/c1-15-13-7-3-5-11(9-13)10-4-2-6-12(14)8-10/h2-9H,1H3
InChIKeyDGURKULXXPJOCV-UHFFFAOYSA-N
XLogP4.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.20
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-methylsulfanylphenyl)benzene?
The IUPAC name of 1-bromo-3-(3-methylsulfanylphenyl)benzene (CID 15661513) is 1-bromo-3-(3-methylsulfanylphenyl)benzene.
What is the SMILES notation for 1-bromo-3-(3-methylsulfanylphenyl)benzene?
The canonical SMILES for 1-bromo-3-(3-methylsulfanylphenyl)benzene is CSc1cccc(-c2cccc(Br)c2)c1.
What is the InChIKey of 1-bromo-3-(3-methylsulfanylphenyl)benzene?
The InChIKey is DGURKULXXPJOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrS/c1-15-13-7-3-5-11(9-13)10-4-2-6-12(14)8-10/h2-9H,1H3.
What are the key properties of 1-bromo-3-(3-methylsulfanylphenyl)benzene?
1-bromo-3-(3-methylsulfanylphenyl)benzene has a molecular weight of 279.20 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-methylsulfanylphenyl)benzene is sourced from PubChem (CID 15661513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).