2-methyl-1-(4-prop-2-enylsulfanylphenyl)propan-1-one

C13H16OS — CID 82164899

IUPAC2-methyl-1-(4-prop-2-enylsulfanylphenyl)propan-1-one
SMILESC=CCSc1ccc(C(=O)C(C)C)cc1
InChIInChI=1S/C13H16OS/c1-4-9-15-12-7-5-11(6-8-12)13(14)10(2)3/h4-8,10H,1,9H2,2-3H3
InChIKeyNGTUGWOMPORHHH-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.80
Rot. Bonds5

About 2-methyl-1-(4-prop-2-enylsulfanylphenyl)propan-1-one

2-methyl-1-(4-prop-2-enylsulfanylphenyl)propan-1-one (PubChem CID 82164899) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is 2-methyl-1-(4-prop-2-enylsulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(4-prop-2-enylsulfanylphenyl)propan-1-one
PubChem CID82164899
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name2-methyl-1-(4-prop-2-enylsulfanylphenyl)propan-1-one
SMILESC=CCSc1ccc(C(=O)C(C)C)cc1
InChIInChI=1S/C13H16OS/c1-4-9-15-12-7-5-11(6-8-12)13(14)10(2)3/h4-8,10H,1,9H2,2-3H3
InChIKeyNGTUGWOMPORHHH-UHFFFAOYSA-N
XLogP3.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-prop-2-enylsulfanylphenyl)propan-1-one?
The IUPAC name of 2-methyl-1-(4-prop-2-enylsulfanylphenyl)propan-1-one (CID 82164899) is 2-methyl-1-(4-prop-2-enylsulfanylphenyl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(4-prop-2-enylsulfanylphenyl)propan-1-one?
The canonical SMILES for 2-methyl-1-(4-prop-2-enylsulfanylphenyl)propan-1-one is C=CCSc1ccc(C(=O)C(C)C)cc1.
What is the InChIKey of 2-methyl-1-(4-prop-2-enylsulfanylphenyl)propan-1-one?
The InChIKey is NGTUGWOMPORHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c1-4-9-15-12-7-5-11(6-8-12)13(14)10(2)3/h4-8,10H,1,9H2,2-3H3.
What are the key properties of 2-methyl-1-(4-prop-2-enylsulfanylphenyl)propan-1-one?
2-methyl-1-(4-prop-2-enylsulfanylphenyl)propan-1-one has a molecular weight of 220.34 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-prop-2-enylsulfanylphenyl)propan-1-one is sourced from PubChem (CID 82164899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).