5-methylsulfanyl-1-phenylpent-1-yn-3-one

C12H12OS — CID 126972014

IUPAC5-methylsulfanyl-1-phenylpent-1-yn-3-one
SMILESCSCCC(=O)C#Cc1ccccc1
InChIInChI=1S/C12H12OS/c1-14-10-9-12(13)8-7-11-5-3-2-4-6-11/h2-6H,9-10H2,1H3
InChIKeyZDTJXPWIRDGWSF-UHFFFAOYSA-N
MW204.29 g/mol
LogP2.36
Rot. Bonds3

About 5-methylsulfanyl-1-phenylpent-1-yn-3-one

5-methylsulfanyl-1-phenylpent-1-yn-3-one (PubChem CID 126972014) has the molecular formula C12H12OS and a molecular weight of 204.29 g/mol. Its IUPAC name is 5-methylsulfanyl-1-phenylpent-1-yn-3-one.

Molecular Properties

Compound Name5-methylsulfanyl-1-phenylpent-1-yn-3-one
PubChem CID126972014
Molecular FormulaC12H12OS
Molecular Weight204.29 g/mol
Exact Mass204.06
IUPAC Name5-methylsulfanyl-1-phenylpent-1-yn-3-one
SMILESCSCCC(=O)C#Cc1ccccc1
InChIInChI=1S/C12H12OS/c1-14-10-9-12(13)8-7-11-5-3-2-4-6-11/h2-6H,9-10H2,1H3
InChIKeyZDTJXPWIRDGWSF-UHFFFAOYSA-N
XLogP2.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 52.36
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

1,7-diphenylhepta-1,6-diyne-3,5-dione
CID 118147501
5-[2-[2-(3-oxo-5-phenylpent-4-ynoxy)ethoxy]ethoxy]-1-phenylpent-1-yn-3-one
CID 118147470
6-amino-1-phenylhept-1-yn-3-one
CID 130646180
(2-oxo-4-phenylbut-3-ynyl) acetate
CID 146011375
palladium;bis(3-phenylprop-2-ynoic acid)
CID 139238294
5,5,5-trifluoro-1-phenylpent-1-yn-3-one
CID 130137128
4-phenyl-1-phenylselanylbut-3-yn-2-one
CID 146165168
7-[tert-butyl(dimethyl)silyl]oxy-1-phenylhept-1-yn-3-one
CID 46848785
2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid
CID 43183450
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
3-phenylprop-2-ynoyloxidanium
CID 155934787
methyl 2-(3-methylsulfanylpropanoyl)benzoate
CID 146010985

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-1-phenylpent-1-yn-3-one?
The IUPAC name of 5-methylsulfanyl-1-phenylpent-1-yn-3-one (CID 126972014) is 5-methylsulfanyl-1-phenylpent-1-yn-3-one.
What is the SMILES notation for 5-methylsulfanyl-1-phenylpent-1-yn-3-one?
The canonical SMILES for 5-methylsulfanyl-1-phenylpent-1-yn-3-one is CSCCC(=O)C#Cc1ccccc1.
What is the InChIKey of 5-methylsulfanyl-1-phenylpent-1-yn-3-one?
The InChIKey is ZDTJXPWIRDGWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS/c1-14-10-9-12(13)8-7-11-5-3-2-4-6-11/h2-6H,9-10H2,1H3.
What are the key properties of 5-methylsulfanyl-1-phenylpent-1-yn-3-one?
5-methylsulfanyl-1-phenylpent-1-yn-3-one has a molecular weight of 204.29 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-1-phenylpent-1-yn-3-one is sourced from PubChem (CID 126972014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).