1-(1-ethoxyethylsulfanyl)-2-(2-phenylethynyl)benzene

C18H18OS — CID 154723548

IUPAC1-(1-ethoxyethylsulfanyl)-2-(2-phenylethynyl)benzene
SMILESCCOC(C)Sc1ccccc1C#Cc1ccccc1
InChIInChI=1S/C18H18OS/c1-3-19-15(2)20-18-12-8-7-11-17(18)14-13-16-9-5-4-6-10-16/h4-12,15H,3H2,1-2H3
InChIKeyGPXZOGAKMPGSNW-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.56
Rot. Bonds4

About 1-(1-ethoxyethylsulfanyl)-2-(2-phenylethynyl)benzene

1-(1-ethoxyethylsulfanyl)-2-(2-phenylethynyl)benzene (PubChem CID 154723548) has the molecular formula C18H18OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(1-ethoxyethylsulfanyl)-2-(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1-(1-ethoxyethylsulfanyl)-2-(2-phenylethynyl)benzene
PubChem CID154723548
Molecular FormulaC18H18OS
Molecular Weight282.41 g/mol
Exact Mass282.11
IUPAC Name1-(1-ethoxyethylsulfanyl)-2-(2-phenylethynyl)benzene
SMILESCCOC(C)Sc1ccccc1C#Cc1ccccc1
InChIInChI=1S/C18H18OS/c1-3-19-15(2)20-18-12-8-7-11-17(18)14-13-16-9-5-4-6-10-16/h4-12,15H,3H2,1-2H3
InChIKeyGPXZOGAKMPGSNW-UHFFFAOYSA-N
XLogP4.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 10632742
2-(4-Methylphenyl)sulfanyloxane
CID 10104512
3-Phenylprop-2-ynylsulfanylbenzene
CID 10857104
1-(Methylsulfanyl)-2-(phenylethynyl)benzene
CID 11470139
1-Cyclohexylsulfanyl-2-methylbenzene
CID 13011157
[(E)-4-phenylbut-3-en-2-yl]sulfanylbenzene
CID 13030774
1-Methyl-2-(2-phenylethylsulfanyl)benzene
CID 59416597
4-Phenylbut-3-yn-2-ylsulfanylbenzene
CID 89714660
4-[2-(Trifluoromethyl)phenyl]-1,4-oxathian-4-ium
CID 176808022

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxyethylsulfanyl)-2-(2-phenylethynyl)benzene?
The IUPAC name of 1-(1-ethoxyethylsulfanyl)-2-(2-phenylethynyl)benzene (CID 154723548) is 1-(1-ethoxyethylsulfanyl)-2-(2-phenylethynyl)benzene.
What is the SMILES notation for 1-(1-ethoxyethylsulfanyl)-2-(2-phenylethynyl)benzene?
The canonical SMILES for 1-(1-ethoxyethylsulfanyl)-2-(2-phenylethynyl)benzene is CCOC(C)Sc1ccccc1C#Cc1ccccc1.
What is the InChIKey of 1-(1-ethoxyethylsulfanyl)-2-(2-phenylethynyl)benzene?
The InChIKey is GPXZOGAKMPGSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18OS/c1-3-19-15(2)20-18-12-8-7-11-17(18)14-13-16-9-5-4-6-10-16/h4-12,15H,3H2,1-2H3.
What are the key properties of 1-(1-ethoxyethylsulfanyl)-2-(2-phenylethynyl)benzene?
1-(1-ethoxyethylsulfanyl)-2-(2-phenylethynyl)benzene has a molecular weight of 282.41 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxyethylsulfanyl)-2-(2-phenylethynyl)benzene is sourced from PubChem (CID 154723548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).