1-(3-ethylthiophen-2-yl)-4,4-dimethylpentan-1-one

C13H20OS — CID 114969994

IUPAC1-(3-ethylthiophen-2-yl)-4,4-dimethylpentan-1-one
SMILESCCc1ccsc1C(=O)CCC(C)(C)C
InChIInChI=1S/C13H20OS/c1-5-10-7-9-15-12(10)11(14)6-8-13(2,3)4/h7,9H,5-6,8H2,1-4H3
InChIKeyBUARADYHMJNTTB-UHFFFAOYSA-N
MW224.37 g/mol
LogP4.32
Rot. Bonds4

About 1-(3-ethylthiophen-2-yl)-4,4-dimethylpentan-1-one

1-(3-ethylthiophen-2-yl)-4,4-dimethylpentan-1-one (PubChem CID 114969994) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 1-(3-ethylthiophen-2-yl)-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-(3-ethylthiophen-2-yl)-4,4-dimethylpentan-1-one
PubChem CID114969994
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name1-(3-ethylthiophen-2-yl)-4,4-dimethylpentan-1-one
SMILESCCc1ccsc1C(=O)CCC(C)(C)C
InChIInChI=1S/C13H20OS/c1-5-10-7-9-15-12(10)11(14)6-8-13(2,3)4/h7,9H,5-6,8H2,1-4H3
InChIKeyBUARADYHMJNTTB-UHFFFAOYSA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylthiophen-2-yl)-4,4-dimethylpentan-1-one?
The IUPAC name of 1-(3-ethylthiophen-2-yl)-4,4-dimethylpentan-1-one (CID 114969994) is 1-(3-ethylthiophen-2-yl)-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-(3-ethylthiophen-2-yl)-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-(3-ethylthiophen-2-yl)-4,4-dimethylpentan-1-one is CCc1ccsc1C(=O)CCC(C)(C)C.
What is the InChIKey of 1-(3-ethylthiophen-2-yl)-4,4-dimethylpentan-1-one?
The InChIKey is BUARADYHMJNTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-5-10-7-9-15-12(10)11(14)6-8-13(2,3)4/h7,9H,5-6,8H2,1-4H3.
What are the key properties of 1-(3-ethylthiophen-2-yl)-4,4-dimethylpentan-1-one?
1-(3-ethylthiophen-2-yl)-4,4-dimethylpentan-1-one has a molecular weight of 224.37 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylthiophen-2-yl)-4,4-dimethylpentan-1-one is sourced from PubChem (CID 114969994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).