1-bromo-4-chloro-2-ethynyl-3-methylsulfanylbenzene

C9H6BrClS — CID 156845603

IUPAC1-bromo-4-chloro-2-ethynyl-3-methylsulfanylbenzene
SMILESC#Cc1c(Br)ccc(Cl)c1SC
InChIInChI=1S/C9H6BrClS/c1-3-6-7(10)4-5-8(11)9(6)12-2/h1,4-5H,2H3
InChIKeyORAZMRPUUXLIKJ-UHFFFAOYSA-N
MW261.57 g/mol
LogP3.81
Rot. Bonds1

About 1-bromo-4-chloro-2-ethynyl-3-methylsulfanylbenzene

1-bromo-4-chloro-2-ethynyl-3-methylsulfanylbenzene (PubChem CID 156845603) has the molecular formula C9H6BrClS and a molecular weight of 261.57 g/mol. Its IUPAC name is 1-bromo-4-chloro-2-ethynyl-3-methylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-4-chloro-2-ethynyl-3-methylsulfanylbenzene
PubChem CID156845603
Molecular FormulaC9H6BrClS
Molecular Weight261.57 g/mol
Exact Mass259.91
IUPAC Name1-bromo-4-chloro-2-ethynyl-3-methylsulfanylbenzene
SMILESC#Cc1c(Br)ccc(Cl)c1SC
InChIInChI=1S/C9H6BrClS/c1-3-6-7(10)4-5-8(11)9(6)12-2/h1,4-5H,2H3
InChIKeyORAZMRPUUXLIKJ-UHFFFAOYSA-N
XLogP3.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.57
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chloro-2-ethynyl-3-methylsulfanylbenzene?
The IUPAC name of 1-bromo-4-chloro-2-ethynyl-3-methylsulfanylbenzene (CID 156845603) is 1-bromo-4-chloro-2-ethynyl-3-methylsulfanylbenzene.
What is the SMILES notation for 1-bromo-4-chloro-2-ethynyl-3-methylsulfanylbenzene?
The canonical SMILES for 1-bromo-4-chloro-2-ethynyl-3-methylsulfanylbenzene is C#Cc1c(Br)ccc(Cl)c1SC.
What is the InChIKey of 1-bromo-4-chloro-2-ethynyl-3-methylsulfanylbenzene?
The InChIKey is ORAZMRPUUXLIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClS/c1-3-6-7(10)4-5-8(11)9(6)12-2/h1,4-5H,2H3.
What are the key properties of 1-bromo-4-chloro-2-ethynyl-3-methylsulfanylbenzene?
1-bromo-4-chloro-2-ethynyl-3-methylsulfanylbenzene has a molecular weight of 261.57 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloro-2-ethynyl-3-methylsulfanylbenzene is sourced from PubChem (CID 156845603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).