4,4-dimethyl-1-phenyl-3-sulfanylidenepentan-1-one

C13H16OS — CID 21113703

IUPAC4,4-dimethyl-1-phenyl-3-sulfanylidenepentan-1-one
SMILESCC(C)(C)C(=S)CC(=O)c1ccccc1
InChIInChI=1S/C13H16OS/c1-13(2,3)12(15)9-11(14)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyHZFPVVMFLJLPMP-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.68
Rot. Bonds3

About 4,4-dimethyl-1-phenyl-3-sulfanylidenepentan-1-one

4,4-dimethyl-1-phenyl-3-sulfanylidenepentan-1-one (PubChem CID 21113703) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is 4,4-dimethyl-1-phenyl-3-sulfanylidenepentan-1-one.

Molecular Properties

Compound Name4,4-dimethyl-1-phenyl-3-sulfanylidenepentan-1-one
PubChem CID21113703
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name4,4-dimethyl-1-phenyl-3-sulfanylidenepentan-1-one
SMILESCC(C)(C)C(=S)CC(=O)c1ccccc1
InChIInChI=1S/C13H16OS/c1-13(2,3)12(15)9-11(14)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyHZFPVVMFLJLPMP-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)
CID 175883253
erbium;1-phenylbutane-1,3-dione
CID 175058632
4-methyl-1-phenylpent-4-ene-1,3-dione
CID 15683513
3-oxo-3-phenylpropanoic acid;silver
CID 87120895
cobalt(2+);bis(2,4-dioxo-4-phenylbutanoate)
CID 175080767
chromium(3+);2,4-dioxo-4-phenylbutanoate
CID 172832057
4,4-dimethyl-3-oxo-N-phenylpentanamide;3-oxo-N,3-diphenylpropanamide
CID 88616895
(Z)-3-methyl-1-phenylpent-3-en-1-one
CID 101075943
4,4-dihydroxy-1-phenylpentan-1-one
CID 163432539

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-phenyl-3-sulfanylidenepentan-1-one?
The IUPAC name of 4,4-dimethyl-1-phenyl-3-sulfanylidenepentan-1-one (CID 21113703) is 4,4-dimethyl-1-phenyl-3-sulfanylidenepentan-1-one.
What is the SMILES notation for 4,4-dimethyl-1-phenyl-3-sulfanylidenepentan-1-one?
The canonical SMILES for 4,4-dimethyl-1-phenyl-3-sulfanylidenepentan-1-one is CC(C)(C)C(=S)CC(=O)c1ccccc1.
What is the InChIKey of 4,4-dimethyl-1-phenyl-3-sulfanylidenepentan-1-one?
The InChIKey is HZFPVVMFLJLPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c1-13(2,3)12(15)9-11(14)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 4,4-dimethyl-1-phenyl-3-sulfanylidenepentan-1-one?
4,4-dimethyl-1-phenyl-3-sulfanylidenepentan-1-one has a molecular weight of 220.34 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-phenyl-3-sulfanylidenepentan-1-one is sourced from PubChem (CID 21113703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).