6,6-dimethyl-1-thiophen-2-ylheptane-1,5-dione

C13H18O2S — CID 15128597

IUPAC6,6-dimethyl-1-thiophen-2-ylheptane-1,5-dione
SMILESCC(C)(C)C(=O)CCCC(=O)c1cccs1
InChIInChI=1S/C13H18O2S/c1-13(2,3)12(15)8-4-6-10(14)11-7-5-9-16-11/h5,7,9H,4,6,8H2,1-3H3
InChIKeyKDPREOREKWFDGD-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.72
Rot. Bonds5

About 6,6-dimethyl-1-thiophen-2-ylheptane-1,5-dione

6,6-dimethyl-1-thiophen-2-ylheptane-1,5-dione (PubChem CID 15128597) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 6,6-dimethyl-1-thiophen-2-ylheptane-1,5-dione.

Molecular Properties

Compound Name6,6-dimethyl-1-thiophen-2-ylheptane-1,5-dione
PubChem CID15128597
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name6,6-dimethyl-1-thiophen-2-ylheptane-1,5-dione
SMILESCC(C)(C)C(=O)CCCC(=O)c1cccs1
InChIInChI=1S/C13H18O2S/c1-13(2,3)12(15)8-4-6-10(14)11-7-5-9-16-11/h5,7,9H,4,6,8H2,1-3H3
InChIKeyKDPREOREKWFDGD-UHFFFAOYSA-N
XLogP3.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-thiophen-2-ylbutan-1-one
CID 55267003
5-hydroxy-1-thiophen-2-ylpentan-1-one
CID 102168662
ethyl 5-oxo-5-thiophen-2-ylpentanoate
CID 94259951
1-thiophen-2-ylpentane-1,4-dione
CID 2741853
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-thiophen-2-ylbutan-1-one
CID 104563857
1-thiophen-2-yl-4-thiophen-2-ylsulfinylbutan-1-one
CID 64638878
4-(2-propoxyethoxy)-1-thiophen-2-ylbutan-1-one
CID 63686952
4-pentoxy-1-thiophen-2-ylbutan-1-one
CID 43793850
1-thiophen-2-yl-4-(trifluoromethylsulfanyl)butan-1-one
CID 138977025
1-(5-tert-butylthiophen-2-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 144689379
N-(2-methylpropyl)-5-oxo-5-thiophen-2-ylpentanamide
CID 110298004
methyl-bis(3-oxo-3-thiophen-2-ylpropyl)azanium
CID 2064474

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1-thiophen-2-ylheptane-1,5-dione?
The IUPAC name of 6,6-dimethyl-1-thiophen-2-ylheptane-1,5-dione (CID 15128597) is 6,6-dimethyl-1-thiophen-2-ylheptane-1,5-dione.
What is the SMILES notation for 6,6-dimethyl-1-thiophen-2-ylheptane-1,5-dione?
The canonical SMILES for 6,6-dimethyl-1-thiophen-2-ylheptane-1,5-dione is CC(C)(C)C(=O)CCCC(=O)c1cccs1.
What is the InChIKey of 6,6-dimethyl-1-thiophen-2-ylheptane-1,5-dione?
The InChIKey is KDPREOREKWFDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-13(2,3)12(15)8-4-6-10(14)11-7-5-9-16-11/h5,7,9H,4,6,8H2,1-3H3.
What are the key properties of 6,6-dimethyl-1-thiophen-2-ylheptane-1,5-dione?
6,6-dimethyl-1-thiophen-2-ylheptane-1,5-dione has a molecular weight of 238.35 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1-thiophen-2-ylheptane-1,5-dione is sourced from PubChem (CID 15128597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).