1-[(E)-2-bromoethenyl]sulfanyl-2-chlorobenzene

C8H6BrClS — CID 176898076

IUPAC1-[(E)-2-bromoethenyl]sulfanyl-2-chlorobenzene
SMILESClc1ccccc1S/C=C/Br
InChIInChI=1S/C8H6BrClS/c9-5-6-11-8-4-2-1-3-7(8)10/h1-6H/b6-5+
InChIKeyUJECZMXESZNOFA-AATRIKPKSA-N
MW249.56 g/mol
LogP4.30
Rot. Bonds2

About 1-[(E)-2-bromoethenyl]sulfanyl-2-chlorobenzene

1-[(E)-2-bromoethenyl]sulfanyl-2-chlorobenzene (PubChem CID 176898076) has the molecular formula C8H6BrClS and a molecular weight of 249.56 g/mol. Its IUPAC name is 1-[(E)-2-bromoethenyl]sulfanyl-2-chlorobenzene.

Molecular Properties

Compound Name1-[(E)-2-bromoethenyl]sulfanyl-2-chlorobenzene
PubChem CID176898076
Molecular FormulaC8H6BrClS
Molecular Weight249.56 g/mol
Exact Mass247.91
IUPAC Name1-[(E)-2-bromoethenyl]sulfanyl-2-chlorobenzene
SMILESClc1ccccc1S/C=C/Br
InChIInChI=1S/C8H6BrClS/c9-5-6-11-8-4-2-1-3-7(8)10/h1-6H/b6-5+
InChIKeyUJECZMXESZNOFA-AATRIKPKSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.56
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-bromoethenyl]sulfanyl-2-chlorobenzene?
The IUPAC name of 1-[(E)-2-bromoethenyl]sulfanyl-2-chlorobenzene (CID 176898076) is 1-[(E)-2-bromoethenyl]sulfanyl-2-chlorobenzene.
What is the SMILES notation for 1-[(E)-2-bromoethenyl]sulfanyl-2-chlorobenzene?
The canonical SMILES for 1-[(E)-2-bromoethenyl]sulfanyl-2-chlorobenzene is Clc1ccccc1S/C=C/Br.
What is the InChIKey of 1-[(E)-2-bromoethenyl]sulfanyl-2-chlorobenzene?
The InChIKey is UJECZMXESZNOFA-AATRIKPKSA-N. The full InChI is InChI=1S/C8H6BrClS/c9-5-6-11-8-4-2-1-3-7(8)10/h1-6H/b6-5+.
What are the key properties of 1-[(E)-2-bromoethenyl]sulfanyl-2-chlorobenzene?
1-[(E)-2-bromoethenyl]sulfanyl-2-chlorobenzene has a molecular weight of 249.56 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-bromoethenyl]sulfanyl-2-chlorobenzene is sourced from PubChem (CID 176898076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).