1-(2-methylthiophen-3-yl)-2-propylpentan-1-one

C13H20OS — CID 102839853

IUPAC1-(2-methylthiophen-3-yl)-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)c1ccsc1C
InChIInChI=1S/C13H20OS/c1-4-6-11(7-5-2)13(14)12-8-9-15-10(12)3/h8-9,11H,4-7H2,1-3H3
InChIKeyJHODDZKKAAETNO-UHFFFAOYSA-N
MW224.37 g/mol
LogP4.46
Rot. Bonds6

About 1-(2-methylthiophen-3-yl)-2-propylpentan-1-one

1-(2-methylthiophen-3-yl)-2-propylpentan-1-one (PubChem CID 102839853) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 1-(2-methylthiophen-3-yl)-2-propylpentan-1-one.

Molecular Properties

Compound Name1-(2-methylthiophen-3-yl)-2-propylpentan-1-one
PubChem CID102839853
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name1-(2-methylthiophen-3-yl)-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)c1ccsc1C
InChIInChI=1S/C13H20OS/c1-4-6-11(7-5-2)13(14)12-8-9-15-10(12)3/h8-9,11H,4-7H2,1-3H3
InChIKeyJHODDZKKAAETNO-UHFFFAOYSA-N
XLogP4.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(2-methylthiophen-3-yl)-2-propylpentan-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-(2-methylthiophen-3-yl)-2-propylpentan-1-one?
The IUPAC name of 1-(2-methylthiophen-3-yl)-2-propylpentan-1-one (CID 102839853) is 1-(2-methylthiophen-3-yl)-2-propylpentan-1-one.
What is the SMILES notation for 1-(2-methylthiophen-3-yl)-2-propylpentan-1-one?
The canonical SMILES for 1-(2-methylthiophen-3-yl)-2-propylpentan-1-one is CCCC(CCC)C(=O)c1ccsc1C.
What is the InChIKey of 1-(2-methylthiophen-3-yl)-2-propylpentan-1-one?
The InChIKey is JHODDZKKAAETNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-4-6-11(7-5-2)13(14)12-8-9-15-10(12)3/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 1-(2-methylthiophen-3-yl)-2-propylpentan-1-one?
1-(2-methylthiophen-3-yl)-2-propylpentan-1-one has a molecular weight of 224.37 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylthiophen-3-yl)-2-propylpentan-1-one is sourced from PubChem (CID 102839853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).