4-(3,3-difluoro-3-sulfanylprop-1-en-2-yl)oxy-1-imidazol-1-ylbutan-1-one

C10H12F2N2O2S — CID 163596553

IUPAC4-(3,3-difluoro-3-sulfanylprop-1-en-2-yl)oxy-1-imidazol-1-ylbutan-1-one
SMILESC=C(OCCCC(=O)n1ccnc1)C(F)(F)S
InChIInChI=1S/C10H12F2N2O2S/c1-8(10(11,12)17)16-6-2-3-9(15)14-5-4-13-7-14/h4-5,7,17H,1-3,6H2
InChIKeyGTYASPTYIKKGBL-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.36
Rot. Bonds6

About 4-(3,3-difluoro-3-sulfanylprop-1-en-2-yl)oxy-1-imidazol-1-ylbutan-1-one

4-(3,3-difluoro-3-sulfanylprop-1-en-2-yl)oxy-1-imidazol-1-ylbutan-1-one (PubChem CID 163596553) has the molecular formula C10H12F2N2O2S and a molecular weight of 262.28 g/mol. Its IUPAC name is 4-(3,3-difluoro-3-sulfanylprop-1-en-2-yl)oxy-1-imidazol-1-ylbutan-1-one.

Molecular Properties

Compound Name4-(3,3-difluoro-3-sulfanylprop-1-en-2-yl)oxy-1-imidazol-1-ylbutan-1-one
PubChem CID163596553
Molecular FormulaC10H12F2N2O2S
Molecular Weight262.28 g/mol
Exact Mass262.06
IUPAC Name4-(3,3-difluoro-3-sulfanylprop-1-en-2-yl)oxy-1-imidazol-1-ylbutan-1-one
SMILESC=C(OCCCC(=O)n1ccnc1)C(F)(F)S
InChIInChI=1S/C10H12F2N2O2S/c1-8(10(11,12)17)16-6-2-3-9(15)14-5-4-13-7-14/h4-5,7,17H,1-3,6H2
InChIKeyGTYASPTYIKKGBL-UHFFFAOYSA-N
XLogP2.36
TPSA44.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,6-di(imidazol-1-yl)hexane-1,6-dione
CID 14413796
1,12-di(imidazol-1-yl)dodecane-1,12-dione
CID 14413802
1-imidazol-1-yl-6-methoxyhexan-1-one
CID 58939130
4-bromo-1-imidazol-1-ylbutan-1-one
CID 71394827
4,4,4-trifluorobutyl imidazole-1-carboxylate
CID 71419641
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-imidazol-1-ylundecan-1-one
CID 14151128
4-(3-bromophenoxy)-1-imidazol-1-ylbutan-1-one
CID 94321406
1-imidazol-1-yl-6-methylhept-5-en-1-one
CID 164676310
butyl imidazole-1-carboxylate
CID 12840941
1,1-difluoro-2-(2-imidazol-1-yl-2-oxoethoxy)-2-oxoethanesulfonic acid
CID 58400478
1-imidazol-1-ylicosane-1,4-dione
CID 59547612
1-(1-fluoroethenyl)imidazole
CID 174960352

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoro-3-sulfanylprop-1-en-2-yl)oxy-1-imidazol-1-ylbutan-1-one?
The IUPAC name of 4-(3,3-difluoro-3-sulfanylprop-1-en-2-yl)oxy-1-imidazol-1-ylbutan-1-one (CID 163596553) is 4-(3,3-difluoro-3-sulfanylprop-1-en-2-yl)oxy-1-imidazol-1-ylbutan-1-one.
What is the SMILES notation for 4-(3,3-difluoro-3-sulfanylprop-1-en-2-yl)oxy-1-imidazol-1-ylbutan-1-one?
The canonical SMILES for 4-(3,3-difluoro-3-sulfanylprop-1-en-2-yl)oxy-1-imidazol-1-ylbutan-1-one is C=C(OCCCC(=O)n1ccnc1)C(F)(F)S.
What is the InChIKey of 4-(3,3-difluoro-3-sulfanylprop-1-en-2-yl)oxy-1-imidazol-1-ylbutan-1-one?
The InChIKey is GTYASPTYIKKGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O2S/c1-8(10(11,12)17)16-6-2-3-9(15)14-5-4-13-7-14/h4-5,7,17H,1-3,6H2.
What are the key properties of 4-(3,3-difluoro-3-sulfanylprop-1-en-2-yl)oxy-1-imidazol-1-ylbutan-1-one?
4-(3,3-difluoro-3-sulfanylprop-1-en-2-yl)oxy-1-imidazol-1-ylbutan-1-one has a molecular weight of 262.28 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoro-3-sulfanylprop-1-en-2-yl)oxy-1-imidazol-1-ylbutan-1-one is sourced from PubChem (CID 163596553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).