5-(3H-dithiol-3-yl)-1-imidazol-1-ylpentan-1-one

C11H14N2OS2 — CID 140991685

IUPAC5-(3H-dithiol-3-yl)-1-imidazol-1-ylpentan-1-one
SMILESO=C(CCCCC1C=CSS1)n1ccnc1
InChIInChI=1S/C11H14N2OS2/c14-11(13-7-6-12-9-13)4-2-1-3-10-5-8-15-16-10/h5-10H,1-4H2
InChIKeyMEMSQFVUKGAVCZ-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.36
Rot. Bonds5

About 5-(3H-dithiol-3-yl)-1-imidazol-1-ylpentan-1-one

5-(3H-dithiol-3-yl)-1-imidazol-1-ylpentan-1-one (PubChem CID 140991685) has the molecular formula C11H14N2OS2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 5-(3H-dithiol-3-yl)-1-imidazol-1-ylpentan-1-one.

Molecular Properties

Compound Name5-(3H-dithiol-3-yl)-1-imidazol-1-ylpentan-1-one
PubChem CID140991685
Molecular FormulaC11H14N2OS2
Molecular Weight254.38 g/mol
Exact Mass254.05
IUPAC Name5-(3H-dithiol-3-yl)-1-imidazol-1-ylpentan-1-one
SMILESO=C(CCCCC1C=CSS1)n1ccnc1
InChIInChI=1S/C11H14N2OS2/c14-11(13-7-6-12-9-13)4-2-1-3-10-5-8-15-16-10/h5-10H,1-4H2
InChIKeyMEMSQFVUKGAVCZ-UHFFFAOYSA-N
XLogP3.36
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(3H-dithiol-3-yl)-1-imidazol-1-ylpentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
4-bromo-1-imidazol-1-ylbutan-1-one
CID 71394827
1-imidazol-1-yl-6-methoxyhexan-1-one
CID 58939130
3-(1,3-dioxolan-2-yl)-1-imidazol-1-ylpropan-1-one
CID 24975542
1-imidazol-1-yl-6-methylhept-5-en-1-one
CID 164676310
1-imidazol-1-ylicosane-1,4-dione
CID 59547612
1-imidazol-1-yl-3-methylsulfanylpropan-1-one
CID 22096765
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-imidazol-1-yl-3-oxopropyl)azetidin-2-one
CID 19838407
2-(2-imidazol-1-yl-2-oxoethoxy)acetic acid
CID 53215757
1-imidazol-1-ylbut-3-en-1-one
CID 67206751

Frequently Asked Questions

What is the IUPAC name of 5-(3H-dithiol-3-yl)-1-imidazol-1-ylpentan-1-one?
The IUPAC name of 5-(3H-dithiol-3-yl)-1-imidazol-1-ylpentan-1-one (CID 140991685) is 5-(3H-dithiol-3-yl)-1-imidazol-1-ylpentan-1-one.
What is the SMILES notation for 5-(3H-dithiol-3-yl)-1-imidazol-1-ylpentan-1-one?
The canonical SMILES for 5-(3H-dithiol-3-yl)-1-imidazol-1-ylpentan-1-one is O=C(CCCCC1C=CSS1)n1ccnc1.
What is the InChIKey of 5-(3H-dithiol-3-yl)-1-imidazol-1-ylpentan-1-one?
The InChIKey is MEMSQFVUKGAVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS2/c14-11(13-7-6-12-9-13)4-2-1-3-10-5-8-15-16-10/h5-10H,1-4H2.
What are the key properties of 5-(3H-dithiol-3-yl)-1-imidazol-1-ylpentan-1-one?
5-(3H-dithiol-3-yl)-1-imidazol-1-ylpentan-1-one has a molecular weight of 254.38 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3H-dithiol-3-yl)-1-imidazol-1-ylpentan-1-one is sourced from PubChem (CID 140991685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).