2-bromo-1-chloro-4-fluoro-3-(2-methylsulfanylethyl)benzene

C9H9BrClFS — CID 130140602

IUPAC2-bromo-1-chloro-4-fluoro-3-(2-methylsulfanylethyl)benzene
SMILESCSCCc1c(F)ccc(Cl)c1Br
InChIInChI=1S/C9H9BrClFS/c1-13-5-4-6-8(12)3-2-7(11)9(6)10/h2-3H,4-5H2,1H3
InChIKeyPJBWGOXFHGAULD-UHFFFAOYSA-N
MW283.59 g/mol
LogP4.15
Rot. Bonds3

About 2-bromo-1-chloro-4-fluoro-3-(2-methylsulfanylethyl)benzene

2-bromo-1-chloro-4-fluoro-3-(2-methylsulfanylethyl)benzene (PubChem CID 130140602) has the molecular formula C9H9BrClFS and a molecular weight of 283.59 g/mol. Its IUPAC name is 2-bromo-1-chloro-4-fluoro-3-(2-methylsulfanylethyl)benzene.

Molecular Properties

Compound Name2-bromo-1-chloro-4-fluoro-3-(2-methylsulfanylethyl)benzene
PubChem CID130140602
Molecular FormulaC9H9BrClFS
Molecular Weight283.59 g/mol
Exact Mass281.93
IUPAC Name2-bromo-1-chloro-4-fluoro-3-(2-methylsulfanylethyl)benzene
SMILESCSCCc1c(F)ccc(Cl)c1Br
InChIInChI=1S/C9H9BrClFS/c1-13-5-4-6-8(12)3-2-7(11)9(6)10/h2-3H,4-5H2,1H3
InChIKeyPJBWGOXFHGAULD-UHFFFAOYSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.59
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-chloro-4-fluoro-3-(2-methylsulfanylethyl)benzene?
The IUPAC name of 2-bromo-1-chloro-4-fluoro-3-(2-methylsulfanylethyl)benzene (CID 130140602) is 2-bromo-1-chloro-4-fluoro-3-(2-methylsulfanylethyl)benzene.
What is the SMILES notation for 2-bromo-1-chloro-4-fluoro-3-(2-methylsulfanylethyl)benzene?
The canonical SMILES for 2-bromo-1-chloro-4-fluoro-3-(2-methylsulfanylethyl)benzene is CSCCc1c(F)ccc(Cl)c1Br.
What is the InChIKey of 2-bromo-1-chloro-4-fluoro-3-(2-methylsulfanylethyl)benzene?
The InChIKey is PJBWGOXFHGAULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClFS/c1-13-5-4-6-8(12)3-2-7(11)9(6)10/h2-3H,4-5H2,1H3.
What are the key properties of 2-bromo-1-chloro-4-fluoro-3-(2-methylsulfanylethyl)benzene?
2-bromo-1-chloro-4-fluoro-3-(2-methylsulfanylethyl)benzene has a molecular weight of 283.59 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-chloro-4-fluoro-3-(2-methylsulfanylethyl)benzene is sourced from PubChem (CID 130140602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).