4-thiophen-2-ylheptane-2,6-dione

C11H14O2S — CID 135077736

IUPAC4-thiophen-2-ylheptane-2,6-dione
SMILESCC(=O)CC(CC(C)=O)c1cccs1
InChIInChI=1S/C11H14O2S/c1-8(12)6-10(7-9(2)13)11-4-3-5-14-11/h3-5,10H,6-7H2,1-2H3
InChIKeyHXVQCUMVFLTYPV-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.79
Rot. Bonds5

About 4-thiophen-2-ylheptane-2,6-dione

4-thiophen-2-ylheptane-2,6-dione (PubChem CID 135077736) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 4-thiophen-2-ylheptane-2,6-dione.

Molecular Properties

Compound Name4-thiophen-2-ylheptane-2,6-dione
PubChem CID135077736
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name4-thiophen-2-ylheptane-2,6-dione
SMILESCC(=O)CC(CC(C)=O)c1cccs1
InChIInChI=1S/C11H14O2S/c1-8(12)6-10(7-9(2)13)11-4-3-5-14-11/h3-5,10H,6-7H2,1-2H3
InChIKeyHXVQCUMVFLTYPV-UHFFFAOYSA-N
XLogP2.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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4-pyrrolidin-1-yl-4-thiophen-2-ylbutan-2-one;hydrochloride
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2-tetradecan-7-ylthiophene
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CID 55294508
2-heptadecan-5-ylthiophene
CID 19734009
6-methyl-1-phenyl-3-thiophen-2-ylhept-5-en-1-one
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Frequently Asked Questions

What is the IUPAC name of 4-thiophen-2-ylheptane-2,6-dione?
The IUPAC name of 4-thiophen-2-ylheptane-2,6-dione (CID 135077736) is 4-thiophen-2-ylheptane-2,6-dione.
What is the SMILES notation for 4-thiophen-2-ylheptane-2,6-dione?
The canonical SMILES for 4-thiophen-2-ylheptane-2,6-dione is CC(=O)CC(CC(C)=O)c1cccs1.
What is the InChIKey of 4-thiophen-2-ylheptane-2,6-dione?
The InChIKey is HXVQCUMVFLTYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-8(12)6-10(7-9(2)13)11-4-3-5-14-11/h3-5,10H,6-7H2,1-2H3.
What are the key properties of 4-thiophen-2-ylheptane-2,6-dione?
4-thiophen-2-ylheptane-2,6-dione has a molecular weight of 210.30 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-2-ylheptane-2,6-dione is sourced from PubChem (CID 135077736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).