1-(3-bromo-2-phenylpropyl)sulfanyl-2,4-dimethylbenzene

C17H19BrS — CID 65015860

IUPAC1-(3-bromo-2-phenylpropyl)sulfanyl-2,4-dimethylbenzene
SMILESCc1ccc(SCC(CBr)c2ccccc2)c(C)c1
InChIInChI=1S/C17H19BrS/c1-13-8-9-17(14(2)10-13)19-12-16(11-18)15-6-4-3-5-7-15/h3-10,16H,11-12H2,1-2H3
InChIKeyFRUVBPDKIPIQQQ-UHFFFAOYSA-N
MW335.31 g/mol
LogP5.57
Rot. Bonds5

About 1-(3-bromo-2-phenylpropyl)sulfanyl-2,4-dimethylbenzene

1-(3-bromo-2-phenylpropyl)sulfanyl-2,4-dimethylbenzene (PubChem CID 65015860) has the molecular formula C17H19BrS and a molecular weight of 335.31 g/mol. Its IUPAC name is 1-(3-bromo-2-phenylpropyl)sulfanyl-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-(3-bromo-2-phenylpropyl)sulfanyl-2,4-dimethylbenzene
PubChem CID65015860
Molecular FormulaC17H19BrS
Molecular Weight335.31 g/mol
Exact Mass334.04
IUPAC Name1-(3-bromo-2-phenylpropyl)sulfanyl-2,4-dimethylbenzene
SMILESCc1ccc(SCC(CBr)c2ccccc2)c(C)c1
InChIInChI=1S/C17H19BrS/c1-13-8-9-17(14(2)10-13)19-12-16(11-18)15-6-4-3-5-7-15/h3-10,16H,11-12H2,1-2H3
InChIKeyFRUVBPDKIPIQQQ-UHFFFAOYSA-N
XLogP5.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.31
LogP ≤ 55.57
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-(3-bromo-2-phenylpropyl)sulfanyl-2,4-dimethylbenzene?
The IUPAC name of 1-(3-bromo-2-phenylpropyl)sulfanyl-2,4-dimethylbenzene (CID 65015860) is 1-(3-bromo-2-phenylpropyl)sulfanyl-2,4-dimethylbenzene.
What is the SMILES notation for 1-(3-bromo-2-phenylpropyl)sulfanyl-2,4-dimethylbenzene?
The canonical SMILES for 1-(3-bromo-2-phenylpropyl)sulfanyl-2,4-dimethylbenzene is Cc1ccc(SCC(CBr)c2ccccc2)c(C)c1.
What is the InChIKey of 1-(3-bromo-2-phenylpropyl)sulfanyl-2,4-dimethylbenzene?
The InChIKey is FRUVBPDKIPIQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrS/c1-13-8-9-17(14(2)10-13)19-12-16(11-18)15-6-4-3-5-7-15/h3-10,16H,11-12H2,1-2H3.
What are the key properties of 1-(3-bromo-2-phenylpropyl)sulfanyl-2,4-dimethylbenzene?
1-(3-bromo-2-phenylpropyl)sulfanyl-2,4-dimethylbenzene has a molecular weight of 335.31 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-phenylpropyl)sulfanyl-2,4-dimethylbenzene is sourced from PubChem (CID 65015860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).