1-imidazol-1-yl-2-tetradecylsulfanylethanone

C19H34N2OS — CID 58641080

IUPAC1-imidazol-1-yl-2-tetradecylsulfanylethanone
SMILESCCCCCCCCCCCCCCSCC(=O)n1ccnc1
InChIInChI=1S/C19H34N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-17-19(22)21-15-14-20-18-21/h14-15,18H,2-13,16-17H2,1H3
InChIKeyUOYBAVZRUZUUMG-UHFFFAOYSA-N
MW338.56 g/mol
LogP5.96
Rot. Bonds15

About 1-imidazol-1-yl-2-tetradecylsulfanylethanone

1-imidazol-1-yl-2-tetradecylsulfanylethanone (PubChem CID 58641080) has the molecular formula C19H34N2OS and a molecular weight of 338.56 g/mol. Its IUPAC name is 1-imidazol-1-yl-2-tetradecylsulfanylethanone.

Molecular Properties

Compound Name1-imidazol-1-yl-2-tetradecylsulfanylethanone
PubChem CID58641080
Molecular FormulaC19H34N2OS
Molecular Weight338.56 g/mol
Exact Mass338.24
IUPAC Name1-imidazol-1-yl-2-tetradecylsulfanylethanone
SMILESCCCCCCCCCCCCCCSCC(=O)n1ccnc1
InChIInChI=1S/C19H34N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-17-19(22)21-15-14-20-18-21/h14-15,18H,2-13,16-17H2,1H3
InChIKeyUOYBAVZRUZUUMG-UHFFFAOYSA-N
XLogP5.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.56
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 59547612
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1,12-di(imidazol-1-yl)dodecane-1,12-dione
CID 14413802
1-imidazol-1-yl-2-sulfanyloctan-1-one
CID 169101743
1-imidazol-1-yl-3-methylsulfanylpropan-1-one
CID 22096765
1,6-di(imidazol-1-yl)hexane-1,6-dione
CID 14413796
tetrakis(2-decylsulfanylacetate);tin(4+)
CID 162242326
imidazol-1-yl-[4-(4-octylphenyl)phenyl]methanone
CID 15951830
butyl imidazole-1-carboxylate
CID 12840941
carbonic acid;1-dodecylimidazole
CID 175596781
2-(6-octylsulfanylhexylsulfanyl)acetic acid
CID 102095686
N-octadec-9-enylimidazole-1-carboxamide
CID 54037396

Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-yl-2-tetradecylsulfanylethanone?
The IUPAC name of 1-imidazol-1-yl-2-tetradecylsulfanylethanone (CID 58641080) is 1-imidazol-1-yl-2-tetradecylsulfanylethanone.
What is the SMILES notation for 1-imidazol-1-yl-2-tetradecylsulfanylethanone?
The canonical SMILES for 1-imidazol-1-yl-2-tetradecylsulfanylethanone is CCCCCCCCCCCCCCSCC(=O)n1ccnc1.
What is the InChIKey of 1-imidazol-1-yl-2-tetradecylsulfanylethanone?
The InChIKey is UOYBAVZRUZUUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-17-19(22)21-15-14-20-18-21/h14-15,18H,2-13,16-17H2,1H3.
What are the key properties of 1-imidazol-1-yl-2-tetradecylsulfanylethanone?
1-imidazol-1-yl-2-tetradecylsulfanylethanone has a molecular weight of 338.56 g/mol, XLogP of 5.96, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-yl-2-tetradecylsulfanylethanone is sourced from PubChem (CID 58641080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).