4-(4-methylsulfanylphenyl)-2-phenylbut-3-yn-2-ol

C17H16OS — CID 146003701

IUPAC4-(4-methylsulfanylphenyl)-2-phenylbut-3-yn-2-ol
SMILESCSc1ccc(C#CC(C)(O)c2ccccc2)cc1
InChIInChI=1S/C17H16OS/c1-17(18,15-6-4-3-5-7-15)13-12-14-8-10-16(19-2)11-9-14/h3-11,18H,1-2H3
InChIKeyAKLYPWYEJIAOJZ-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.67
Rot. Bonds2

About 4-(4-methylsulfanylphenyl)-2-phenylbut-3-yn-2-ol

4-(4-methylsulfanylphenyl)-2-phenylbut-3-yn-2-ol (PubChem CID 146003701) has the molecular formula C17H16OS and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-(4-methylsulfanylphenyl)-2-phenylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-(4-methylsulfanylphenyl)-2-phenylbut-3-yn-2-ol
PubChem CID146003701
Molecular FormulaC17H16OS
Molecular Weight268.38 g/mol
Exact Mass268.09
IUPAC Name4-(4-methylsulfanylphenyl)-2-phenylbut-3-yn-2-ol
SMILESCSc1ccc(C#CC(C)(O)c2ccccc2)cc1
InChIInChI=1S/C17H16OS/c1-17(18,15-6-4-3-5-7-15)13-12-14-8-10-16(19-2)11-9-14/h3-11,18H,1-2H3
InChIKeyAKLYPWYEJIAOJZ-UHFFFAOYSA-N
XLogP3.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(2,4-diphenylbut-3-yn-2-ol);platinum
CID 11061246
1-[4-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]ethanone
CID 11184641
2-phenyl-4-(3,4,5-trifluorophenyl)but-3-yn-2-ol
CID 146003785
4-(3-chloro-4-fluorophenyl)-2-phenylbut-3-yn-2-ol
CID 146002834
4-(3,4-dimethoxyphenyl)-2-phenylbut-3-yn-2-ol
CID 146003165
4-(6-methoxynaphthalen-2-yl)-2-phenylbut-3-yn-2-ol
CID 146003588
(2S)-2-naphthalen-2-yl-4-phenylbut-3-yn-2-ol
CID 40500418
5,5,5-trifluoro-2-phenylpent-3-yn-2-ol
CID 4084211
4-(4-fluoro-2-methylphenyl)-2-phenylbut-3-yn-2-ol
CID 146003482
2-phenyl-4-thiophen-2-ylbut-3-yn-2-ol
CID 130055842
2,4-diphenylbut-3-yn-2-ylbenzene
CID 13072781
hydrogen peroxide;methylsulfanylbenzene
CID 87661079

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanylphenyl)-2-phenylbut-3-yn-2-ol?
The IUPAC name of 4-(4-methylsulfanylphenyl)-2-phenylbut-3-yn-2-ol (CID 146003701) is 4-(4-methylsulfanylphenyl)-2-phenylbut-3-yn-2-ol.
What is the SMILES notation for 4-(4-methylsulfanylphenyl)-2-phenylbut-3-yn-2-ol?
The canonical SMILES for 4-(4-methylsulfanylphenyl)-2-phenylbut-3-yn-2-ol is CSc1ccc(C#CC(C)(O)c2ccccc2)cc1.
What is the InChIKey of 4-(4-methylsulfanylphenyl)-2-phenylbut-3-yn-2-ol?
The InChIKey is AKLYPWYEJIAOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16OS/c1-17(18,15-6-4-3-5-7-15)13-12-14-8-10-16(19-2)11-9-14/h3-11,18H,1-2H3.
What are the key properties of 4-(4-methylsulfanylphenyl)-2-phenylbut-3-yn-2-ol?
4-(4-methylsulfanylphenyl)-2-phenylbut-3-yn-2-ol has a molecular weight of 268.38 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanylphenyl)-2-phenylbut-3-yn-2-ol is sourced from PubChem (CID 146003701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).