1-bromo-4-[(E)-5-methyl-1-(4-methylsulfanylphenyl)hept-3-en-1-yn-3-yl]benzene

C21H21BrS — CID 134953947

IUPAC1-bromo-4-[(E)-5-methyl-1-(4-methylsulfanylphenyl)hept-3-en-1-yn-3-yl]benzene
SMILESCCC(C)/C=C(/C#Cc1ccc(SC)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H21BrS/c1-4-16(2)15-19(18-9-11-20(22)12-10-18)8-5-17-6-13-21(23-3)14-7-17/h6-7,9-16H,4H2,1-3H3/b19-15-
InChIKeyJHMPOGQXDZSHOZ-CYVLTUHYSA-N
MW385.37 g/mol
LogP6.65
Rot. Bonds4

About 1-bromo-4-[(E)-5-methyl-1-(4-methylsulfanylphenyl)hept-3-en-1-yn-3-yl]benzene

1-bromo-4-[(E)-5-methyl-1-(4-methylsulfanylphenyl)hept-3-en-1-yn-3-yl]benzene (PubChem CID 134953947) has the molecular formula C21H21BrS and a molecular weight of 385.37 g/mol. Its IUPAC name is 1-bromo-4-[(E)-5-methyl-1-(4-methylsulfanylphenyl)hept-3-en-1-yn-3-yl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(E)-5-methyl-1-(4-methylsulfanylphenyl)hept-3-en-1-yn-3-yl]benzene
PubChem CID134953947
Molecular FormulaC21H21BrS
Molecular Weight385.37 g/mol
Exact Mass384.05
IUPAC Name1-bromo-4-[(E)-5-methyl-1-(4-methylsulfanylphenyl)hept-3-en-1-yn-3-yl]benzene
SMILESCCC(C)/C=C(/C#Cc1ccc(SC)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H21BrS/c1-4-16(2)15-19(18-9-11-20(22)12-10-18)8-5-17-6-13-21(23-3)14-7-17/h6-7,9-16H,4H2,1-3H3/b19-15-
InChIKeyJHMPOGQXDZSHOZ-CYVLTUHYSA-N
XLogP6.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.37
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(E)-5-methyl-1-(4-methylsulfanylphenyl)hept-3-en-1-yn-3-yl]benzene?
The IUPAC name of 1-bromo-4-[(E)-5-methyl-1-(4-methylsulfanylphenyl)hept-3-en-1-yn-3-yl]benzene (CID 134953947) is 1-bromo-4-[(E)-5-methyl-1-(4-methylsulfanylphenyl)hept-3-en-1-yn-3-yl]benzene.
What is the SMILES notation for 1-bromo-4-[(E)-5-methyl-1-(4-methylsulfanylphenyl)hept-3-en-1-yn-3-yl]benzene?
The canonical SMILES for 1-bromo-4-[(E)-5-methyl-1-(4-methylsulfanylphenyl)hept-3-en-1-yn-3-yl]benzene is CCC(C)/C=C(/C#Cc1ccc(SC)cc1)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[(E)-5-methyl-1-(4-methylsulfanylphenyl)hept-3-en-1-yn-3-yl]benzene?
The InChIKey is JHMPOGQXDZSHOZ-CYVLTUHYSA-N. The full InChI is InChI=1S/C21H21BrS/c1-4-16(2)15-19(18-9-11-20(22)12-10-18)8-5-17-6-13-21(23-3)14-7-17/h6-7,9-16H,4H2,1-3H3/b19-15-.
What are the key properties of 1-bromo-4-[(E)-5-methyl-1-(4-methylsulfanylphenyl)hept-3-en-1-yn-3-yl]benzene?
1-bromo-4-[(E)-5-methyl-1-(4-methylsulfanylphenyl)hept-3-en-1-yn-3-yl]benzene has a molecular weight of 385.37 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(E)-5-methyl-1-(4-methylsulfanylphenyl)hept-3-en-1-yn-3-yl]benzene is sourced from PubChem (CID 134953947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).