1-imidazol-1-yl-2-sulfanyloctan-1-one

C11H18N2OS — CID 169101743

IUPAC1-imidazol-1-yl-2-sulfanyloctan-1-one
SMILESCCCCCCC(S)C(=O)n1ccnc1
InChIInChI=1S/C11H18N2OS/c1-2-3-4-5-6-10(15)11(14)13-8-7-12-9-13/h7-10,15H,2-6H2,1H3
InChIKeyHWYXNMHSFBFZTL-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.79
Rot. Bonds6

About 1-imidazol-1-yl-2-sulfanyloctan-1-one

1-imidazol-1-yl-2-sulfanyloctan-1-one (PubChem CID 169101743) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 1-imidazol-1-yl-2-sulfanyloctan-1-one.

Molecular Properties

Compound Name1-imidazol-1-yl-2-sulfanyloctan-1-one
PubChem CID169101743
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name1-imidazol-1-yl-2-sulfanyloctan-1-one
SMILESCCCCCCC(S)C(=O)n1ccnc1
InChIInChI=1S/C11H18N2OS/c1-2-3-4-5-6-10(15)11(14)13-8-7-12-9-13/h7-10,15H,2-6H2,1H3
InChIKeyHWYXNMHSFBFZTL-UHFFFAOYSA-N
XLogP2.79
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-imidazol-1-ylicosane-1,4-dione
CID 59547612
1-imidazol-1-yl-2-tetradecylsulfanylethanone
CID 58641080
carbonic acid;1-nonan-2-ylimidazole
CID 175092771
2-imidazol-1-yltridecanoic acid
CID 69479791
10-imidazol-1-yloctadecanoic acid
CID 86691655
2-sulfanylicosanoic acid
CID 18417186
tert-butyl N-[(2S)-1-imidazol-1-yl-1-oxopentan-2-yl]carbamate
CID 170928614
4-imidazol-1-yl-4-oxo-N-pentadecylbutanamide
CID 58661279
1-docosan-5-ylimidazole
CID 135305816
carbonic acid;1-dodecylimidazole
CID 175596781
formic acid;1-octan-2-ylimidazole
CID 175596795
(5S)-1-imidazol-1-yldecan-5-ol
CID 118890121

Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-yl-2-sulfanyloctan-1-one?
The IUPAC name of 1-imidazol-1-yl-2-sulfanyloctan-1-one (CID 169101743) is 1-imidazol-1-yl-2-sulfanyloctan-1-one.
What is the SMILES notation for 1-imidazol-1-yl-2-sulfanyloctan-1-one?
The canonical SMILES for 1-imidazol-1-yl-2-sulfanyloctan-1-one is CCCCCCC(S)C(=O)n1ccnc1.
What is the InChIKey of 1-imidazol-1-yl-2-sulfanyloctan-1-one?
The InChIKey is HWYXNMHSFBFZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-2-3-4-5-6-10(15)11(14)13-8-7-12-9-13/h7-10,15H,2-6H2,1H3.
What are the key properties of 1-imidazol-1-yl-2-sulfanyloctan-1-one?
1-imidazol-1-yl-2-sulfanyloctan-1-one has a molecular weight of 226.34 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-yl-2-sulfanyloctan-1-one is sourced from PubChem (CID 169101743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).