3-methyl-1-(3-methylthiophen-2-yl)hexan-1-one

C12H18OS — CID 114968690

IUPAC3-methyl-1-(3-methylthiophen-2-yl)hexan-1-one
SMILESCCCC(C)CC(=O)c1sccc1C
InChIInChI=1S/C12H18OS/c1-4-5-9(2)8-11(13)12-10(3)6-7-14-12/h6-7,9H,4-5,8H2,1-3H3
InChIKeyDOXLJBTVCQMYSK-UHFFFAOYSA-N
MW210.34 g/mol
LogP4.07
Rot. Bonds5

About 3-methyl-1-(3-methylthiophen-2-yl)hexan-1-one

3-methyl-1-(3-methylthiophen-2-yl)hexan-1-one (PubChem CID 114968690) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 3-methyl-1-(3-methylthiophen-2-yl)hexan-1-one.

Molecular Properties

Compound Name3-methyl-1-(3-methylthiophen-2-yl)hexan-1-one
PubChem CID114968690
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name3-methyl-1-(3-methylthiophen-2-yl)hexan-1-one
SMILESCCCC(C)CC(=O)c1sccc1C
InChIInChI=1S/C12H18OS/c1-4-5-9(2)8-11(13)12-10(3)6-7-14-12/h6-7,9H,4-5,8H2,1-3H3
InChIKeyDOXLJBTVCQMYSK-UHFFFAOYSA-N
XLogP4.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-methyl-1-(3-methylthiophen-2-yl)hexan-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

Related Compounds

3-amino-1-(3-methylthiophen-2-yl)hexan-1-one
CID 116607807
3,5,5-trimethyl-1-(3-methylthiophen-2-yl)hexan-1-one
CID 63492543
3-methyl-1-thiophen-2-ylhexan-1-one
CID 62621869
1-(3-methylthiophen-2-yl)heptan-1-one
CID 114752163
5-amino-1-(3-methylthiophen-2-yl)hexan-1-one
CID 116610071
3-methyl-1-(2,4,6-trimethylphenyl)hexan-1-one
CID 14871792
1-(3,5-dimethylphenyl)-3-methylhexan-1-one
CID 114968692
3-amino-N-methyl-N-(3-methylthiophen-2-yl)butanamide
CID 115154152
2-ethoxy-3-methyl-1-(3-methylthiophen-2-yl)butan-1-one
CID 116708890
2-(hydroxymethyl)-1-(3-methylthiophen-2-yl)butan-1-one
CID 116923143
2-(hydroxymethyl)-3-methyl-1-(3-methylthiophen-2-yl)butan-1-one
CID 116923381
1-(3-methylthiophen-2-yl)-3-phenylpropan-1-one
CID 59179659

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylthiophen-2-yl)hexan-1-one?
The IUPAC name of 3-methyl-1-(3-methylthiophen-2-yl)hexan-1-one (CID 114968690) is 3-methyl-1-(3-methylthiophen-2-yl)hexan-1-one.
What is the SMILES notation for 3-methyl-1-(3-methylthiophen-2-yl)hexan-1-one?
The canonical SMILES for 3-methyl-1-(3-methylthiophen-2-yl)hexan-1-one is CCCC(C)CC(=O)c1sccc1C.
What is the InChIKey of 3-methyl-1-(3-methylthiophen-2-yl)hexan-1-one?
The InChIKey is DOXLJBTVCQMYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-4-5-9(2)8-11(13)12-10(3)6-7-14-12/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 3-methyl-1-(3-methylthiophen-2-yl)hexan-1-one?
3-methyl-1-(3-methylthiophen-2-yl)hexan-1-one has a molecular weight of 210.34 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylthiophen-2-yl)hexan-1-one is sourced from PubChem (CID 114968690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).