1-(5-ethylthiophen-2-yl)-4,5,5-trimethylhexan-2-one

C15H24OS — CID 114967772

IUPAC1-(5-ethylthiophen-2-yl)-4,5,5-trimethylhexan-2-one
SMILESCCc1ccc(CC(=O)CC(C)C(C)(C)C)s1
InChIInChI=1S/C15H24OS/c1-6-13-7-8-14(17-13)10-12(16)9-11(2)15(3,4)5/h7-8,11H,6,9-10H2,1-5H3
InChIKeySUYYLOOKBBXOKP-UHFFFAOYSA-N
MW252.42 g/mol
LogP4.49
Rot. Bonds5

About 1-(5-ethylthiophen-2-yl)-4,5,5-trimethylhexan-2-one

1-(5-ethylthiophen-2-yl)-4,5,5-trimethylhexan-2-one (PubChem CID 114967772) has the molecular formula C15H24OS and a molecular weight of 252.42 g/mol. Its IUPAC name is 1-(5-ethylthiophen-2-yl)-4,5,5-trimethylhexan-2-one.

Molecular Properties

Compound Name1-(5-ethylthiophen-2-yl)-4,5,5-trimethylhexan-2-one
PubChem CID114967772
Molecular FormulaC15H24OS
Molecular Weight252.42 g/mol
Exact Mass252.15
IUPAC Name1-(5-ethylthiophen-2-yl)-4,5,5-trimethylhexan-2-one
SMILESCCc1ccc(CC(=O)CC(C)C(C)(C)C)s1
InChIInChI=1S/C15H24OS/c1-6-13-7-8-14(17-13)10-12(16)9-11(2)15(3,4)5/h7-8,11H,6,9-10H2,1-5H3
InChIKeySUYYLOOKBBXOKP-UHFFFAOYSA-N
XLogP4.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.42
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylthiophen-2-yl)-4,5,5-trimethylhexan-2-one?
The IUPAC name of 1-(5-ethylthiophen-2-yl)-4,5,5-trimethylhexan-2-one (CID 114967772) is 1-(5-ethylthiophen-2-yl)-4,5,5-trimethylhexan-2-one.
What is the SMILES notation for 1-(5-ethylthiophen-2-yl)-4,5,5-trimethylhexan-2-one?
The canonical SMILES for 1-(5-ethylthiophen-2-yl)-4,5,5-trimethylhexan-2-one is CCc1ccc(CC(=O)CC(C)C(C)(C)C)s1.
What is the InChIKey of 1-(5-ethylthiophen-2-yl)-4,5,5-trimethylhexan-2-one?
The InChIKey is SUYYLOOKBBXOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24OS/c1-6-13-7-8-14(17-13)10-12(16)9-11(2)15(3,4)5/h7-8,11H,6,9-10H2,1-5H3.
What are the key properties of 1-(5-ethylthiophen-2-yl)-4,5,5-trimethylhexan-2-one?
1-(5-ethylthiophen-2-yl)-4,5,5-trimethylhexan-2-one has a molecular weight of 252.42 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylthiophen-2-yl)-4,5,5-trimethylhexan-2-one is sourced from PubChem (CID 114967772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).