2-benzylsulfanyl-4-bromo-1-chlorobenzene

C13H10BrClS — CID 125465624

IUPAC2-benzylsulfanyl-4-bromo-1-chlorobenzene
SMILESClc1ccc(Br)cc1SCc1ccccc1
InChIInChI=1S/C13H10BrClS/c14-11-6-7-12(15)13(8-11)16-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyOBJWRPGIUFROII-UHFFFAOYSA-N
MW313.65 g/mol
LogP5.39
Rot. Bonds3

About 2-benzylsulfanyl-4-bromo-1-chlorobenzene

2-benzylsulfanyl-4-bromo-1-chlorobenzene (PubChem CID 125465624) has the molecular formula C13H10BrClS and a molecular weight of 313.65 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-bromo-1-chlorobenzene.

Molecular Properties

Compound Name2-benzylsulfanyl-4-bromo-1-chlorobenzene
PubChem CID125465624
Molecular FormulaC13H10BrClS
Molecular Weight313.65 g/mol
Exact Mass311.94
IUPAC Name2-benzylsulfanyl-4-bromo-1-chlorobenzene
SMILESClc1ccc(Br)cc1SCc1ccccc1
InChIInChI=1S/C13H10BrClS/c14-11-6-7-12(15)13(8-11)16-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyOBJWRPGIUFROII-UHFFFAOYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.65
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-bromo-1-chlorobenzene?
The IUPAC name of 2-benzylsulfanyl-4-bromo-1-chlorobenzene (CID 125465624) is 2-benzylsulfanyl-4-bromo-1-chlorobenzene.
What is the SMILES notation for 2-benzylsulfanyl-4-bromo-1-chlorobenzene?
The canonical SMILES for 2-benzylsulfanyl-4-bromo-1-chlorobenzene is Clc1ccc(Br)cc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-4-bromo-1-chlorobenzene?
The InChIKey is OBJWRPGIUFROII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClS/c14-11-6-7-12(15)13(8-11)16-9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 2-benzylsulfanyl-4-bromo-1-chlorobenzene?
2-benzylsulfanyl-4-bromo-1-chlorobenzene has a molecular weight of 313.65 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-bromo-1-chlorobenzene is sourced from PubChem (CID 125465624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).