1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one

C14H22OS — CID 114874097

IUPAC1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one
SMILESCCC(C)CC(=O)c1ccc(C(C)(C)C)s1
InChIInChI=1S/C14H22OS/c1-6-10(2)9-11(15)12-7-8-13(16-12)14(3,4)5/h7-8,10H,6,9H2,1-5H3
InChIKeyQWZSXAYSMGZUHU-UHFFFAOYSA-N
MW238.40 g/mol
LogP4.66
Rot. Bonds4

About 1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one

1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one (PubChem CID 114874097) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is 1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one.

Molecular Properties

Compound Name1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one
PubChem CID114874097
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one
SMILESCCC(C)CC(=O)c1ccc(C(C)(C)C)s1
InChIInChI=1S/C14H22OS/c1-6-10(2)9-11(15)12-7-8-13(16-12)14(3,4)5/h7-8,10H,6,9H2,1-5H3
InChIKeyQWZSXAYSMGZUHU-UHFFFAOYSA-N
XLogP4.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one?
The IUPAC name of 1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one (CID 114874097) is 1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one.
What is the SMILES notation for 1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one?
The canonical SMILES for 1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one is CCC(C)CC(=O)c1ccc(C(C)(C)C)s1.
What is the InChIKey of 1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one?
The InChIKey is QWZSXAYSMGZUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS/c1-6-10(2)9-11(15)12-7-8-13(16-12)14(3,4)5/h7-8,10H,6,9H2,1-5H3.
What are the key properties of 1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one?
1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one has a molecular weight of 238.40 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butylthiophen-2-yl)-3-methylpentan-1-one is sourced from PubChem (CID 114874097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).