1-bromo-4-[1-(4-chlorophenyl)ethylsulfanyl]benzene

C14H12BrClS — CID 134956662

IUPAC1-bromo-4-[1-(4-chlorophenyl)ethylsulfanyl]benzene
SMILESCC(Sc1ccc(Br)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H12BrClS/c1-10(11-2-6-13(16)7-3-11)17-14-8-4-12(15)5-9-14/h2-10H,1H3
InChIKeyODNWCYGMMKDKLC-UHFFFAOYSA-N
MW327.67 g/mol
LogP5.96
Rot. Bonds3

About 1-bromo-4-[1-(4-chlorophenyl)ethylsulfanyl]benzene

1-bromo-4-[1-(4-chlorophenyl)ethylsulfanyl]benzene (PubChem CID 134956662) has the molecular formula C14H12BrClS and a molecular weight of 327.67 g/mol. Its IUPAC name is 1-bromo-4-[1-(4-chlorophenyl)ethylsulfanyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[1-(4-chlorophenyl)ethylsulfanyl]benzene
PubChem CID134956662
Molecular FormulaC14H12BrClS
Molecular Weight327.67 g/mol
Exact Mass325.95
IUPAC Name1-bromo-4-[1-(4-chlorophenyl)ethylsulfanyl]benzene
SMILESCC(Sc1ccc(Br)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H12BrClS/c1-10(11-2-6-13(16)7-3-11)17-14-8-4-12(15)5-9-14/h2-10H,1H3
InChIKeyODNWCYGMMKDKLC-UHFFFAOYSA-N
XLogP5.96
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 ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-(4-chlorophenyl)ethylsulfanyl]benzene?
The IUPAC name of 1-bromo-4-[1-(4-chlorophenyl)ethylsulfanyl]benzene (CID 134956662) is 1-bromo-4-[1-(4-chlorophenyl)ethylsulfanyl]benzene.
What is the SMILES notation for 1-bromo-4-[1-(4-chlorophenyl)ethylsulfanyl]benzene?
The canonical SMILES for 1-bromo-4-[1-(4-chlorophenyl)ethylsulfanyl]benzene is CC(Sc1ccc(Br)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-bromo-4-[1-(4-chlorophenyl)ethylsulfanyl]benzene?
The InChIKey is ODNWCYGMMKDKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClS/c1-10(11-2-6-13(16)7-3-11)17-14-8-4-12(15)5-9-14/h2-10H,1H3.
What are the key properties of 1-bromo-4-[1-(4-chlorophenyl)ethylsulfanyl]benzene?
1-bromo-4-[1-(4-chlorophenyl)ethylsulfanyl]benzene has a molecular weight of 327.67 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[1-(4-chlorophenyl)ethylsulfanyl]benzene is sourced from PubChem (CID 134956662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).