1-bromo-4-[2-(4-chlorophenyl)ethylsulfanyl]benzene

C14H12BrClS — CID 164673435

IUPAC1-bromo-4-[2-(4-chlorophenyl)ethylsulfanyl]benzene
SMILESClc1ccc(CCSc2ccc(Br)cc2)cc1
InChIInChI=1S/C14H12BrClS/c15-12-3-7-14(8-4-12)17-10-9-11-1-5-13(16)6-2-11/h1-8H,9-10H2
InChIKeyJUHAICYONRDDPR-UHFFFAOYSA-N
MW327.67 g/mol
LogP5.44
Rot. Bonds4

About 1-bromo-4-[2-(4-chlorophenyl)ethylsulfanyl]benzene

1-bromo-4-[2-(4-chlorophenyl)ethylsulfanyl]benzene (PubChem CID 164673435) has the molecular formula C14H12BrClS and a molecular weight of 327.67 g/mol. Its IUPAC name is 1-bromo-4-[2-(4-chlorophenyl)ethylsulfanyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[2-(4-chlorophenyl)ethylsulfanyl]benzene
PubChem CID164673435
Molecular FormulaC14H12BrClS
Molecular Weight327.67 g/mol
Exact Mass325.95
IUPAC Name1-bromo-4-[2-(4-chlorophenyl)ethylsulfanyl]benzene
SMILESClc1ccc(CCSc2ccc(Br)cc2)cc1
InChIInChI=1S/C14H12BrClS/c15-12-3-7-14(8-4-12)17-10-9-11-1-5-13(16)6-2-11/h1-8H,9-10H2
InChIKeyJUHAICYONRDDPR-UHFFFAOYSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.67
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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2-[2-(4-chlorophenyl)ethylsulfanyl]aniline
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3-(4-bromophenyl)sulfanylpropan-1-ol
CID 43392834
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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-(4-chlorophenyl)ethylsulfanyl]benzene?
The IUPAC name of 1-bromo-4-[2-(4-chlorophenyl)ethylsulfanyl]benzene (CID 164673435) is 1-bromo-4-[2-(4-chlorophenyl)ethylsulfanyl]benzene.
What is the SMILES notation for 1-bromo-4-[2-(4-chlorophenyl)ethylsulfanyl]benzene?
The canonical SMILES for 1-bromo-4-[2-(4-chlorophenyl)ethylsulfanyl]benzene is Clc1ccc(CCSc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-[2-(4-chlorophenyl)ethylsulfanyl]benzene?
The InChIKey is JUHAICYONRDDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClS/c15-12-3-7-14(8-4-12)17-10-9-11-1-5-13(16)6-2-11/h1-8H,9-10H2.
What are the key properties of 1-bromo-4-[2-(4-chlorophenyl)ethylsulfanyl]benzene?
1-bromo-4-[2-(4-chlorophenyl)ethylsulfanyl]benzene has a molecular weight of 327.67 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[2-(4-chlorophenyl)ethylsulfanyl]benzene is sourced from PubChem (CID 164673435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).