1-(4-methylthiophen-3-yl)oct-7-en-1-one

C13H18OS — CID 107008331

IUPAC1-(4-methylthiophen-3-yl)oct-7-en-1-one
SMILESC=CCCCCCC(=O)c1cscc1C
InChIInChI=1S/C13H18OS/c1-3-4-5-6-7-8-13(14)12-10-15-9-11(12)2/h3,9-10H,1,4-8H2,2H3
InChIKeyXXEPPVOPZJQGHA-UHFFFAOYSA-N
MW222.35 g/mol
LogP4.38
Rot. Bonds7

About 1-(4-methylthiophen-3-yl)oct-7-en-1-one

1-(4-methylthiophen-3-yl)oct-7-en-1-one (PubChem CID 107008331) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is 1-(4-methylthiophen-3-yl)oct-7-en-1-one.

Molecular Properties

Compound Name1-(4-methylthiophen-3-yl)oct-7-en-1-one
PubChem CID107008331
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name1-(4-methylthiophen-3-yl)oct-7-en-1-one
SMILESC=CCCCCCC(=O)c1cscc1C
InChIInChI=1S/C13H18OS/c1-3-4-5-6-7-8-13(14)12-10-15-9-11(12)2/h3,9-10H,1,4-8H2,2H3
InChIKeyXXEPPVOPZJQGHA-UHFFFAOYSA-N
XLogP4.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dimethylphenyl)oct-7-en-1-one
CID 107011226
1-(1-benzothiophen-3-yl)oct-7-en-1-one
CID 107011236
1-(3-chloro-4-methylthiophen-2-yl)hex-5-en-1-one
CID 103407697
1-(2-chloro-3-methylphenyl)hex-5-en-1-one
CID 114974829
1-(2-aminophenyl)oct-7-en-1-one
CID 107008243
CID 10950068
CID 10950068
nonadec-18-enamide
CID 166991988
1-(5-iodothiophen-3-yl)oct-7-en-1-one
CID 107011173
1-(2-methoxyphenyl)hept-6-en-1-one
CID 159355856
dodec-11-enethioate
CID 22121594
tricosa-1,22-dien-12-one
CID 86210796
1-[2-(2-aminoethyl)phenyl]oct-7-en-1-one
CID 107010889

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylthiophen-3-yl)oct-7-en-1-one?
The IUPAC name of 1-(4-methylthiophen-3-yl)oct-7-en-1-one (CID 107008331) is 1-(4-methylthiophen-3-yl)oct-7-en-1-one.
What is the SMILES notation for 1-(4-methylthiophen-3-yl)oct-7-en-1-one?
The canonical SMILES for 1-(4-methylthiophen-3-yl)oct-7-en-1-one is C=CCCCCCC(=O)c1cscc1C.
What is the InChIKey of 1-(4-methylthiophen-3-yl)oct-7-en-1-one?
The InChIKey is XXEPPVOPZJQGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS/c1-3-4-5-6-7-8-13(14)12-10-15-9-11(12)2/h3,9-10H,1,4-8H2,2H3.
What are the key properties of 1-(4-methylthiophen-3-yl)oct-7-en-1-one?
1-(4-methylthiophen-3-yl)oct-7-en-1-one has a molecular weight of 222.35 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylthiophen-3-yl)oct-7-en-1-one is sourced from PubChem (CID 107008331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).