1-bromo-4-(2-ethylsulfanylphenyl)benzene

C14H13BrS — CID 67283557

IUPAC1-bromo-4-(2-ethylsulfanylphenyl)benzene
SMILESCCSc1ccccc1-c1ccc(Br)cc1
InChIInChI=1S/C14H13BrS/c1-2-16-14-6-4-3-5-13(14)11-7-9-12(15)10-8-11/h3-10H,2H2,1H3
InChIKeyMMFBYPKZVZGGGI-UHFFFAOYSA-N
MW293.23 g/mol
LogP5.23
Rot. Bonds3

About 1-bromo-4-(2-ethylsulfanylphenyl)benzene

1-bromo-4-(2-ethylsulfanylphenyl)benzene (PubChem CID 67283557) has the molecular formula C14H13BrS and a molecular weight of 293.23 g/mol. Its IUPAC name is 1-bromo-4-(2-ethylsulfanylphenyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(2-ethylsulfanylphenyl)benzene
PubChem CID67283557
Molecular FormulaC14H13BrS
Molecular Weight293.23 g/mol
Exact Mass291.99
IUPAC Name1-bromo-4-(2-ethylsulfanylphenyl)benzene
SMILESCCSc1ccccc1-c1ccc(Br)cc1
InChIInChI=1S/C14H13BrS/c1-2-16-14-6-4-3-5-13(14)11-7-9-12(15)10-8-11/h3-10H,2H2,1H3
InChIKeyMMFBYPKZVZGGGI-UHFFFAOYSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.23
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2-ethylsulfanylphenyl)benzene?
The IUPAC name of 1-bromo-4-(2-ethylsulfanylphenyl)benzene (CID 67283557) is 1-bromo-4-(2-ethylsulfanylphenyl)benzene.
What is the SMILES notation for 1-bromo-4-(2-ethylsulfanylphenyl)benzene?
The canonical SMILES for 1-bromo-4-(2-ethylsulfanylphenyl)benzene is CCSc1ccccc1-c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(2-ethylsulfanylphenyl)benzene?
The InChIKey is MMFBYPKZVZGGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrS/c1-2-16-14-6-4-3-5-13(14)11-7-9-12(15)10-8-11/h3-10H,2H2,1H3.
What are the key properties of 1-bromo-4-(2-ethylsulfanylphenyl)benzene?
1-bromo-4-(2-ethylsulfanylphenyl)benzene has a molecular weight of 293.23 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-ethylsulfanylphenyl)benzene is sourced from PubChem (CID 67283557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).