1-imidazol-1-ylbutane-1-thiol

C7H12N2S — CID 135238655

IUPAC1-imidazol-1-ylbutane-1-thiol
SMILESCCCC(S)n1ccnc1
InChIInChI=1S/C7H12N2S/c1-2-3-7(10)9-5-4-8-6-9/h4-7,10H,2-3H2,1H3
InChIKeyKEECSMHIYGBZCZ-UHFFFAOYSA-N
MW156.25 g/mol
LogP2.11
Rot. Bonds3

About 1-imidazol-1-ylbutane-1-thiol

1-imidazol-1-ylbutane-1-thiol (PubChem CID 135238655) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is 1-imidazol-1-ylbutane-1-thiol.

Molecular Properties

Compound Name1-imidazol-1-ylbutane-1-thiol
PubChem CID135238655
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name1-imidazol-1-ylbutane-1-thiol
SMILESCCCC(S)n1ccnc1
InChIInChI=1S/C7H12N2S/c1-2-3-7(10)9-5-4-8-6-9/h4-7,10H,2-3H2,1H3
InChIKeyKEECSMHIYGBZCZ-UHFFFAOYSA-N
XLogP2.11
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hexan-3-ylimidazole
CID 54145075
1-(1-methoxybutyl)imidazole
CID 118061867
3-imidazol-1-ylhexan-2-ol
CID 174552394
1-octadecan-4-ylimidazole
CID 174516132
1-(5-ethyloctan-3-yl)imidazole
CID 140807284
1-[1-(4-methylphenyl)butyl]imidazole
CID 90765635
1-docosan-5-ylimidazole
CID 135305816
1-heptan-3-ylimidazole;hydrobromide
CID 174803482
fluoromethane;1-heptan-2-ylimidazole
CID 174715360
1-(1-propoxyethyl)imidazole
CID 174521679
1-(3-ethylpentan-2-yl)imidazole
CID 174620112
diethyl 2-imidazol-1-ylpropanedioate
CID 12742662

Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-ylbutane-1-thiol?
The IUPAC name of 1-imidazol-1-ylbutane-1-thiol (CID 135238655) is 1-imidazol-1-ylbutane-1-thiol.
What is the SMILES notation for 1-imidazol-1-ylbutane-1-thiol?
The canonical SMILES for 1-imidazol-1-ylbutane-1-thiol is CCCC(S)n1ccnc1.
What is the InChIKey of 1-imidazol-1-ylbutane-1-thiol?
The InChIKey is KEECSMHIYGBZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c1-2-3-7(10)9-5-4-8-6-9/h4-7,10H,2-3H2,1H3.
What are the key properties of 1-imidazol-1-ylbutane-1-thiol?
1-imidazol-1-ylbutane-1-thiol has a molecular weight of 156.25 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-ylbutane-1-thiol is sourced from PubChem (CID 135238655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).