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

C12H18OS — CID 114752163

IUPAC1-(3-methylthiophen-2-yl)heptan-1-one
SMILESCCCCCCC(=O)c1sccc1C
InChIInChI=1S/C12H18OS/c1-3-4-5-6-7-11(13)12-10(2)8-9-14-12/h8-9H,3-7H2,1-2H3
InChIKeyDANGXEAOJMYENS-UHFFFAOYSA-N
MW210.34 g/mol
LogP4.21
Rot. Bonds6

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

1-(3-methylthiophen-2-yl)heptan-1-one (PubChem CID 114752163) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 1-(3-methylthiophen-2-yl)heptan-1-one.

Molecular Properties

Compound Name1-(3-methylthiophen-2-yl)heptan-1-one
PubChem CID114752163
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name1-(3-methylthiophen-2-yl)heptan-1-one
SMILESCCCCCCC(=O)c1sccc1C
InChIInChI=1S/C12H18OS/c1-3-4-5-6-7-11(13)12-10(2)8-9-14-12/h8-9H,3-7H2,1-2H3
InChIKeyDANGXEAOJMYENS-UHFFFAOYSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-amino-1-(3-methylthiophen-2-yl)hexan-1-one
CID 116610071
1-(3,5-dimethylthiophen-2-yl)nonan-1-one
CID 81157451
1-(3-methylthiophen-2-yl)-3-phenylpropan-1-one
CID 59179659
3-amino-1-(3-methylthiophen-2-yl)hexan-1-one
CID 116607807
N-butyl-N,3-dimethylthiophene-2-carboxamide
CID 86978133
3-methyl-1-(3-methylthiophen-2-yl)hexan-1-one
CID 114968690
1-(3-methylthiophen-2-yl)-4-piperazin-1-ylbutan-1-one
CID 116920360
1-(3-methylthiophen-2-yl)-3-thiophen-3-ylpropan-1-one
CID 114972087
1-(2,6-dimethylphenyl)nonan-1-one
CID 114026790
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(2-methylphenyl)nonan-1-one
CID 63409672

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylthiophen-2-yl)heptan-1-one?
The IUPAC name of 1-(3-methylthiophen-2-yl)heptan-1-one (CID 114752163) is 1-(3-methylthiophen-2-yl)heptan-1-one.
What is the SMILES notation for 1-(3-methylthiophen-2-yl)heptan-1-one?
The canonical SMILES for 1-(3-methylthiophen-2-yl)heptan-1-one is CCCCCCC(=O)c1sccc1C.
What is the InChIKey of 1-(3-methylthiophen-2-yl)heptan-1-one?
The InChIKey is DANGXEAOJMYENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-3-4-5-6-7-11(13)12-10(2)8-9-14-12/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-(3-methylthiophen-2-yl)heptan-1-one?
1-(3-methylthiophen-2-yl)heptan-1-one has a molecular weight of 210.34 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylthiophen-2-yl)heptan-1-one is sourced from PubChem (CID 114752163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).