3,5,5-trimethyl-1-thiophen-3-ylhexan-1-one

C13H20OS — CID 114975180

IUPAC3,5,5-trimethyl-1-thiophen-3-ylhexan-1-one
SMILESCC(CC(=O)c1ccsc1)CC(C)(C)C
InChIInChI=1S/C13H20OS/c1-10(8-13(2,3)4)7-12(14)11-5-6-15-9-11/h5-6,9-10H,7-8H2,1-4H3
InChIKeyYNYUYKPLYUTGLP-UHFFFAOYSA-N
MW224.37 g/mol
LogP4.39
Rot. Bonds4

About 3,5,5-trimethyl-1-thiophen-3-ylhexan-1-one

3,5,5-trimethyl-1-thiophen-3-ylhexan-1-one (PubChem CID 114975180) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 3,5,5-trimethyl-1-thiophen-3-ylhexan-1-one.

Molecular Properties

Compound Name3,5,5-trimethyl-1-thiophen-3-ylhexan-1-one
PubChem CID114975180
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name3,5,5-trimethyl-1-thiophen-3-ylhexan-1-one
SMILESCC(CC(=O)c1ccsc1)CC(C)(C)C
InChIInChI=1S/C13H20OS/c1-10(8-13(2,3)4)7-12(14)11-5-6-15-9-11/h5-6,9-10H,7-8H2,1-4H3
InChIKeyYNYUYKPLYUTGLP-UHFFFAOYSA-N
XLogP4.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-oxo-4-thiophen-3-ylbutanoic acid
CID 20529994
2-(2-oxo-2-thiophen-3-ylethyl)propanedioic acid
CID 6611424
3,5,5-trimethyl-1-(3-methylthiophen-2-yl)hexan-1-one
CID 63492543
(3R)-4,4,4-trifluoro-3-hydroxy-1-thiophen-3-ylbutan-1-one
CID 125492390
1-(4-bromothiophen-3-yl)-3,5,5-trimethylhexan-1-one
CID 115784113
2-methylsulfanyl-1,4-di(thiophen-3-yl)butane-1,4-dione
CID 24864782
1-(3-fluorophenyl)-3,5,5-trimethylhexan-1-one
CID 114962701
2-hydroxy-2-methyl-1-thiophen-3-ylbutan-1-one
CID 103446763
1-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexan-1-one
CID 146010754
2-methyl-2-methylsulfanyl-1-thiophen-3-ylpropan-1-one
CID 130648516
3,5,5-trimethyl-1-pyridin-2-ylhexan-1-one
CID 24723559
N,N-di(propan-2-yl)thiophene-3-carboxamide
CID 50896326

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-1-thiophen-3-ylhexan-1-one?
The IUPAC name of 3,5,5-trimethyl-1-thiophen-3-ylhexan-1-one (CID 114975180) is 3,5,5-trimethyl-1-thiophen-3-ylhexan-1-one.
What is the SMILES notation for 3,5,5-trimethyl-1-thiophen-3-ylhexan-1-one?
The canonical SMILES for 3,5,5-trimethyl-1-thiophen-3-ylhexan-1-one is CC(CC(=O)c1ccsc1)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethyl-1-thiophen-3-ylhexan-1-one?
The InChIKey is YNYUYKPLYUTGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-10(8-13(2,3)4)7-12(14)11-5-6-15-9-11/h5-6,9-10H,7-8H2,1-4H3.
What are the key properties of 3,5,5-trimethyl-1-thiophen-3-ylhexan-1-one?
3,5,5-trimethyl-1-thiophen-3-ylhexan-1-one has a molecular weight of 224.37 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-1-thiophen-3-ylhexan-1-one is sourced from PubChem (CID 114975180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).