1-bromo-2-(3-phenylsulfanylprop-2-ynoxy)benzene

C15H11BrOS — CID 102221942

IUPAC1-bromo-2-(3-phenylsulfanylprop-2-ynoxy)benzene
SMILESBrc1ccccc1OCC#CSc1ccccc1
InChIInChI=1S/C15H11BrOS/c16-14-9-4-5-10-15(14)17-11-6-12-18-13-7-2-1-3-8-13/h1-5,7-10H,11H2
InChIKeyCVJGZUIJYKIVDD-UHFFFAOYSA-N
MW319.22 g/mol
LogP4.58
Rot. Bonds3

About 1-bromo-2-(3-phenylsulfanylprop-2-ynoxy)benzene

1-bromo-2-(3-phenylsulfanylprop-2-ynoxy)benzene (PubChem CID 102221942) has the molecular formula C15H11BrOS and a molecular weight of 319.22 g/mol. Its IUPAC name is 1-bromo-2-(3-phenylsulfanylprop-2-ynoxy)benzene.

Molecular Properties

Compound Name1-bromo-2-(3-phenylsulfanylprop-2-ynoxy)benzene
PubChem CID102221942
Molecular FormulaC15H11BrOS
Molecular Weight319.22 g/mol
Exact Mass317.97
IUPAC Name1-bromo-2-(3-phenylsulfanylprop-2-ynoxy)benzene
SMILESBrc1ccccc1OCC#CSc1ccccc1
InChIInChI=1S/C15H11BrOS/c16-14-9-4-5-10-15(14)17-11-6-12-18-13-7-2-1-3-8-13/h1-5,7-10H,11H2
InChIKeyCVJGZUIJYKIVDD-UHFFFAOYSA-N
XLogP4.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(3-phenylsulfanylprop-2-ynoxy)benzene?
The IUPAC name of 1-bromo-2-(3-phenylsulfanylprop-2-ynoxy)benzene (CID 102221942) is 1-bromo-2-(3-phenylsulfanylprop-2-ynoxy)benzene.
What is the SMILES notation for 1-bromo-2-(3-phenylsulfanylprop-2-ynoxy)benzene?
The canonical SMILES for 1-bromo-2-(3-phenylsulfanylprop-2-ynoxy)benzene is Brc1ccccc1OCC#CSc1ccccc1.
What is the InChIKey of 1-bromo-2-(3-phenylsulfanylprop-2-ynoxy)benzene?
The InChIKey is CVJGZUIJYKIVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrOS/c16-14-9-4-5-10-15(14)17-11-6-12-18-13-7-2-1-3-8-13/h1-5,7-10H,11H2.
What are the key properties of 1-bromo-2-(3-phenylsulfanylprop-2-ynoxy)benzene?
1-bromo-2-(3-phenylsulfanylprop-2-ynoxy)benzene has a molecular weight of 319.22 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(3-phenylsulfanylprop-2-ynoxy)benzene is sourced from PubChem (CID 102221942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).