1-bromo-3-(3-chlorophenyl)-2-ethylsulfanylbenzene

C14H12BrClS — CID 155484251

IUPAC1-bromo-3-(3-chlorophenyl)-2-ethylsulfanylbenzene
SMILESCCSc1c(Br)cccc1-c1cccc(Cl)c1
InChIInChI=1S/C14H12BrClS/c1-2-17-14-12(7-4-8-13(14)15)10-5-3-6-11(16)9-10/h3-9H,2H2,1H3
InChIKeyUKKAEDMWYYAFIH-UHFFFAOYSA-N
MW327.67 g/mol
LogP5.88
Rot. Bonds3

About 1-bromo-3-(3-chlorophenyl)-2-ethylsulfanylbenzene

1-bromo-3-(3-chlorophenyl)-2-ethylsulfanylbenzene (PubChem CID 155484251) has the molecular formula C14H12BrClS and a molecular weight of 327.67 g/mol. Its IUPAC name is 1-bromo-3-(3-chlorophenyl)-2-ethylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-3-(3-chlorophenyl)-2-ethylsulfanylbenzene
PubChem CID155484251
Molecular FormulaC14H12BrClS
Molecular Weight327.67 g/mol
Exact Mass325.95
IUPAC Name1-bromo-3-(3-chlorophenyl)-2-ethylsulfanylbenzene
SMILESCCSc1c(Br)cccc1-c1cccc(Cl)c1
InChIInChI=1S/C14H12BrClS/c1-2-17-14-12(7-4-8-13(14)15)10-5-3-6-11(16)9-10/h3-9H,2H2,1H3
InChIKeyUKKAEDMWYYAFIH-UHFFFAOYSA-N
XLogP5.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.67
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-chlorophenyl)-2-ethylsulfanylbenzene?
The IUPAC name of 1-bromo-3-(3-chlorophenyl)-2-ethylsulfanylbenzene (CID 155484251) is 1-bromo-3-(3-chlorophenyl)-2-ethylsulfanylbenzene.
What is the SMILES notation for 1-bromo-3-(3-chlorophenyl)-2-ethylsulfanylbenzene?
The canonical SMILES for 1-bromo-3-(3-chlorophenyl)-2-ethylsulfanylbenzene is CCSc1c(Br)cccc1-c1cccc(Cl)c1.
What is the InChIKey of 1-bromo-3-(3-chlorophenyl)-2-ethylsulfanylbenzene?
The InChIKey is UKKAEDMWYYAFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClS/c1-2-17-14-12(7-4-8-13(14)15)10-5-3-6-11(16)9-10/h3-9H,2H2,1H3.
What are the key properties of 1-bromo-3-(3-chlorophenyl)-2-ethylsulfanylbenzene?
1-bromo-3-(3-chlorophenyl)-2-ethylsulfanylbenzene has a molecular weight of 327.67 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-chlorophenyl)-2-ethylsulfanylbenzene is sourced from PubChem (CID 155484251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).