3-tert-butylsulfanyl-1-phenylprop-2-en-1-one

C13H16OS — CID 71439473

IUPAC3-tert-butylsulfanyl-1-phenylprop-2-en-1-one
SMILESCC(C)(C)SC=CC(=O)c1ccccc1
InChIInChI=1S/C13H16OS/c1-13(2,3)15-10-9-12(14)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyLNUNUDOFRVMGDN-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.91
Rot. Bonds3

About 3-tert-butylsulfanyl-1-phenylprop-2-en-1-one

3-tert-butylsulfanyl-1-phenylprop-2-en-1-one (PubChem CID 71439473) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is 3-tert-butylsulfanyl-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-tert-butylsulfanyl-1-phenylprop-2-en-1-one
PubChem CID71439473
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name3-tert-butylsulfanyl-1-phenylprop-2-en-1-one
SMILESCC(C)(C)SC=CC(=O)c1ccccc1
InChIInChI=1S/C13H16OS/c1-13(2,3)15-10-9-12(14)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyLNUNUDOFRVMGDN-UHFFFAOYSA-N
XLogP3.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-hydroperoxy-4-methyl-1-phenylpent-2-en-1-one
CID 11424290
(E)-3-[tert-butyl(diphenyl)silyl]-1-phenylprop-2-en-1-one
CID 102342624
(E)-3-(4-chlorophenyl)sulfanyl-1-phenylprop-2-en-1-one
CID 5367104
λ2-plumbane;4-oxo-4-phenylbut-2-enoic acid
CID 173413891
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
1-phenylhexa-2,4-dien-1-one
CID 57351073
(Z)-1-phenylpent-2-en-1-one
CID 91998885
3-(3,5-ditert-butylphenyl)-1-phenylprop-2-en-1-one
CID 5154900
[(Z)-3-oxo-3-phenylprop-1-enyl] carbamimidothioate
CID 12948452
(Z)-1-phenyl-3-tris(2-methyl-2-phenylpropyl)stannylprop-2-en-1-one
CID 11262273
(E)-1-(4-tert-butylphenyl)-3-phenylprop-2-en-1-one
CID 6156309
(2E)-1-phenylpenta-2,4-dien-1-one
CID 11019140

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfanyl-1-phenylprop-2-en-1-one?
The IUPAC name of 3-tert-butylsulfanyl-1-phenylprop-2-en-1-one (CID 71439473) is 3-tert-butylsulfanyl-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-tert-butylsulfanyl-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-tert-butylsulfanyl-1-phenylprop-2-en-1-one is CC(C)(C)SC=CC(=O)c1ccccc1.
What is the InChIKey of 3-tert-butylsulfanyl-1-phenylprop-2-en-1-one?
The InChIKey is LNUNUDOFRVMGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c1-13(2,3)15-10-9-12(14)11-7-5-4-6-8-11/h4-10H,1-3H3.
What are the key properties of 3-tert-butylsulfanyl-1-phenylprop-2-en-1-one?
3-tert-butylsulfanyl-1-phenylprop-2-en-1-one has a molecular weight of 220.34 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfanyl-1-phenylprop-2-en-1-one is sourced from PubChem (CID 71439473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).