3-bromo-1,5-dichloro-2-nitro-4-propylsulfanylbenzene

C9H8BrCl2NO2S — CID 11175364

IUPAC3-bromo-1,5-dichloro-2-nitro-4-propylsulfanylbenzene
SMILESCCCSc1c(Cl)cc(Cl)c([N+](=O)[O-])c1Br
InChIInChI=1S/C9H8BrCl2NO2S/c1-2-3-16-9-6(12)4-5(11)8(7(9)10)13(14)15/h4H,2-3H2,1H3
InChIKeySOVTXAITCVCRCC-UHFFFAOYSA-N
MW345.05 g/mol
LogP5.17
Rot. Bonds4

About 3-bromo-1,5-dichloro-2-nitro-4-propylsulfanylbenzene

3-bromo-1,5-dichloro-2-nitro-4-propylsulfanylbenzene (PubChem CID 11175364) has the molecular formula C9H8BrCl2NO2S and a molecular weight of 345.05 g/mol. Its IUPAC name is 3-bromo-1,5-dichloro-2-nitro-4-propylsulfanylbenzene.

Molecular Properties

Compound Name3-bromo-1,5-dichloro-2-nitro-4-propylsulfanylbenzene
PubChem CID11175364
Molecular FormulaC9H8BrCl2NO2S
Molecular Weight345.05 g/mol
Exact Mass342.88
IUPAC Name3-bromo-1,5-dichloro-2-nitro-4-propylsulfanylbenzene
SMILESCCCSc1c(Cl)cc(Cl)c([N+](=O)[O-])c1Br
InChIInChI=1S/C9H8BrCl2NO2S/c1-2-3-16-9-6(12)4-5(11)8(7(9)10)13(14)15/h4H,2-3H2,1H3
InChIKeySOVTXAITCVCRCC-UHFFFAOYSA-N
XLogP5.17
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.05
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,5-dichloro-2-nitro-4-propylsulfanylbenzene?
The IUPAC name of 3-bromo-1,5-dichloro-2-nitro-4-propylsulfanylbenzene (CID 11175364) is 3-bromo-1,5-dichloro-2-nitro-4-propylsulfanylbenzene.
What is the SMILES notation for 3-bromo-1,5-dichloro-2-nitro-4-propylsulfanylbenzene?
The canonical SMILES for 3-bromo-1,5-dichloro-2-nitro-4-propylsulfanylbenzene is CCCSc1c(Cl)cc(Cl)c([N+](=O)[O-])c1Br.
What is the InChIKey of 3-bromo-1,5-dichloro-2-nitro-4-propylsulfanylbenzene?
The InChIKey is SOVTXAITCVCRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrCl2NO2S/c1-2-3-16-9-6(12)4-5(11)8(7(9)10)13(14)15/h4H,2-3H2,1H3.
What are the key properties of 3-bromo-1,5-dichloro-2-nitro-4-propylsulfanylbenzene?
3-bromo-1,5-dichloro-2-nitro-4-propylsulfanylbenzene has a molecular weight of 345.05 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,5-dichloro-2-nitro-4-propylsulfanylbenzene is sourced from PubChem (CID 11175364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).