1-bromo-2,3-dichloro-4-methylsulfinylbenzene

C7H5BrCl2OS — CID 70338673

IUPAC1-bromo-2,3-dichloro-4-methylsulfinylbenzene
SMILESCS(=O)c1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C7H5BrCl2OS/c1-12(11)5-3-2-4(8)6(9)7(5)10/h2-3H,1H3
InChIKeyOUVHFHZADUSYDN-UHFFFAOYSA-N
MW287.99 g/mol
LogP3.49
Rot. Bonds1

About 1-bromo-2,3-dichloro-4-methylsulfinylbenzene

1-bromo-2,3-dichloro-4-methylsulfinylbenzene (PubChem CID 70338673) has the molecular formula C7H5BrCl2OS and a molecular weight of 287.99 g/mol. Its IUPAC name is 1-bromo-2,3-dichloro-4-methylsulfinylbenzene.

Molecular Properties

Compound Name1-bromo-2,3-dichloro-4-methylsulfinylbenzene
PubChem CID70338673
Molecular FormulaC7H5BrCl2OS
Molecular Weight287.99 g/mol
Exact Mass285.86
IUPAC Name1-bromo-2,3-dichloro-4-methylsulfinylbenzene
SMILESCS(=O)c1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C7H5BrCl2OS/c1-12(11)5-3-2-4(8)6(9)7(5)10/h2-3H,1H3
InChIKeyOUVHFHZADUSYDN-UHFFFAOYSA-N
XLogP3.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.99
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3-dichloro-4-methylsulfinylbenzene?
The IUPAC name of 1-bromo-2,3-dichloro-4-methylsulfinylbenzene (CID 70338673) is 1-bromo-2,3-dichloro-4-methylsulfinylbenzene.
What is the SMILES notation for 1-bromo-2,3-dichloro-4-methylsulfinylbenzene?
The canonical SMILES for 1-bromo-2,3-dichloro-4-methylsulfinylbenzene is CS(=O)c1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 1-bromo-2,3-dichloro-4-methylsulfinylbenzene?
The InChIKey is OUVHFHZADUSYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrCl2OS/c1-12(11)5-3-2-4(8)6(9)7(5)10/h2-3H,1H3.
What are the key properties of 1-bromo-2,3-dichloro-4-methylsulfinylbenzene?
1-bromo-2,3-dichloro-4-methylsulfinylbenzene has a molecular weight of 287.99 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3-dichloro-4-methylsulfinylbenzene is sourced from PubChem (CID 70338673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).