1-bromo-3-(3-chloropropyl)-2-(trifluoromethylsulfanyl)benzene

C10H9BrClF3S — CID 134616553

IUPAC1-bromo-3-(3-chloropropyl)-2-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1c(Br)cccc1CCCCl
InChIInChI=1S/C10H9BrClF3S/c11-8-5-1-3-7(4-2-6-12)9(8)16-10(13,14)15/h1,3,5H,2,4,6H2
InChIKeyJIKSCGZJDCLISH-UHFFFAOYSA-N
MW333.60 g/mol
LogP5.23
Rot. Bonds4

About 1-bromo-3-(3-chloropropyl)-2-(trifluoromethylsulfanyl)benzene

1-bromo-3-(3-chloropropyl)-2-(trifluoromethylsulfanyl)benzene (PubChem CID 134616553) has the molecular formula C10H9BrClF3S and a molecular weight of 333.60 g/mol. Its IUPAC name is 1-bromo-3-(3-chloropropyl)-2-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(3-chloropropyl)-2-(trifluoromethylsulfanyl)benzene
PubChem CID134616553
Molecular FormulaC10H9BrClF3S
Molecular Weight333.60 g/mol
Exact Mass331.92
IUPAC Name1-bromo-3-(3-chloropropyl)-2-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1c(Br)cccc1CCCCl
InChIInChI=1S/C10H9BrClF3S/c11-8-5-1-3-7(4-2-6-12)9(8)16-10(13,14)15/h1,3,5H,2,4,6H2
InChIKeyJIKSCGZJDCLISH-UHFFFAOYSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.60
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-chloropropyl)-2-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-bromo-3-(3-chloropropyl)-2-(trifluoromethylsulfanyl)benzene (CID 134616553) is 1-bromo-3-(3-chloropropyl)-2-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-bromo-3-(3-chloropropyl)-2-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-bromo-3-(3-chloropropyl)-2-(trifluoromethylsulfanyl)benzene is FC(F)(F)Sc1c(Br)cccc1CCCCl.
What is the InChIKey of 1-bromo-3-(3-chloropropyl)-2-(trifluoromethylsulfanyl)benzene?
The InChIKey is JIKSCGZJDCLISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClF3S/c11-8-5-1-3-7(4-2-6-12)9(8)16-10(13,14)15/h1,3,5H,2,4,6H2.
What are the key properties of 1-bromo-3-(3-chloropropyl)-2-(trifluoromethylsulfanyl)benzene?
1-bromo-3-(3-chloropropyl)-2-(trifluoromethylsulfanyl)benzene has a molecular weight of 333.60 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-chloropropyl)-2-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 134616553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).