1-bromo-2-[2-(4-methoxyphenyl)sulfanylethynyl]benzene

C15H11BrOS — CID 134858099

IUPAC1-bromo-2-[2-(4-methoxyphenyl)sulfanylethynyl]benzene
SMILESCOc1ccc(SC#Cc2ccccc2Br)cc1
InChIInChI=1S/C15H11BrOS/c1-17-13-6-8-14(9-7-13)18-11-10-12-4-2-3-5-15(12)16/h2-9H,1H3
InChIKeyXPNIRIIYPDXWNX-UHFFFAOYSA-N
MW319.22 g/mol
LogP4.56
Rot. Bonds2

About 1-bromo-2-[2-(4-methoxyphenyl)sulfanylethynyl]benzene

1-bromo-2-[2-(4-methoxyphenyl)sulfanylethynyl]benzene (PubChem CID 134858099) has the molecular formula C15H11BrOS and a molecular weight of 319.22 g/mol. Its IUPAC name is 1-bromo-2-[2-(4-methoxyphenyl)sulfanylethynyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[2-(4-methoxyphenyl)sulfanylethynyl]benzene
PubChem CID134858099
Molecular FormulaC15H11BrOS
Molecular Weight319.22 g/mol
Exact Mass317.97
IUPAC Name1-bromo-2-[2-(4-methoxyphenyl)sulfanylethynyl]benzene
SMILESCOc1ccc(SC#Cc2ccccc2Br)cc1
InChIInChI=1S/C15H11BrOS/c1-17-13-6-8-14(9-7-13)18-11-10-12-4-2-3-5-15(12)16/h2-9H,1H3
InChIKeyXPNIRIIYPDXWNX-UHFFFAOYSA-N
XLogP4.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 54.56
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

Benzyl 4-methoxyphenyl sulfide
CID 10900447
(4-Methoxyphenyl)(p-tolyl)sulfane
CID 12222414
1-Bromo-4-(4-methoxyphenyl)sulfanylbenzene
CID 14271328
1-[(E)-2-bromo-2-(4-fluorophenyl)ethenyl]sulfanyl-4-methoxybenzene
CID 176422739
(E)-(4-Methoxyphenyl)(styryl)sulfane
CID 10776571
1-Bromo-4-methoxy-2-(2-phenylethynyl)benzene
CID 85695604
1-bromo-2-[(E)-2-iodo-1-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylethenyl]benzene
CID 101547364
1-bromo-2-[(1Z)-1-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpenta-1,4-dienyl]benzene
CID 134838190
1-methoxy-4-[(Z)-1-phenylprop-1-enyl]sulfanylbenzene
CID 176422874
1-Methoxy-4-(2-phenylsulfanylethynyl)benzene
CID 13078083
1-[(4-Methoxyphenyl)sulfanyl]-3-methylbenzene
CID 23543275
1-Methoxy-4-(2-methylphenyl)sulfanylbenzene
CID 58715666

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-(4-methoxyphenyl)sulfanylethynyl]benzene?
The IUPAC name of 1-bromo-2-[2-(4-methoxyphenyl)sulfanylethynyl]benzene (CID 134858099) is 1-bromo-2-[2-(4-methoxyphenyl)sulfanylethynyl]benzene.
What is the SMILES notation for 1-bromo-2-[2-(4-methoxyphenyl)sulfanylethynyl]benzene?
The canonical SMILES for 1-bromo-2-[2-(4-methoxyphenyl)sulfanylethynyl]benzene is COc1ccc(SC#Cc2ccccc2Br)cc1.
What is the InChIKey of 1-bromo-2-[2-(4-methoxyphenyl)sulfanylethynyl]benzene?
The InChIKey is XPNIRIIYPDXWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrOS/c1-17-13-6-8-14(9-7-13)18-11-10-12-4-2-3-5-15(12)16/h2-9H,1H3.
What are the key properties of 1-bromo-2-[2-(4-methoxyphenyl)sulfanylethynyl]benzene?
1-bromo-2-[2-(4-methoxyphenyl)sulfanylethynyl]benzene has a molecular weight of 319.22 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-(4-methoxyphenyl)sulfanylethynyl]benzene is sourced from PubChem (CID 134858099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).