4-(1-methylimidazol-2-yl)but-3-ene-1-thiol

C8H12N2S — CID 170477706

IUPAC4-(1-methylimidazol-2-yl)but-3-ene-1-thiol
SMILESCn1ccnc1C=CCCS
InChIInChI=1S/C8H12N2S/c1-10-6-5-9-8(10)4-2-3-7-11/h2,4-6,11H,3,7H2,1H3
InChIKeyIOIXQDPREMPSMA-UHFFFAOYSA-N
MW168.26 g/mol
LogP1.75
Rot. Bonds3

About 4-(1-methylimidazol-2-yl)but-3-ene-1-thiol

4-(1-methylimidazol-2-yl)but-3-ene-1-thiol (PubChem CID 170477706) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is 4-(1-methylimidazol-2-yl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(1-methylimidazol-2-yl)but-3-ene-1-thiol
PubChem CID170477706
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC Name4-(1-methylimidazol-2-yl)but-3-ene-1-thiol
SMILESCn1ccnc1C=CCCS
InChIInChI=1S/C8H12N2S/c1-10-6-5-9-8(10)4-2-3-7-11/h2,4-6,11H,3,7H2,1H3
InChIKeyIOIXQDPREMPSMA-UHFFFAOYSA-N
XLogP1.75
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.75
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

4-(1-methylimidazol-2-yl)but-3-en-1-ol
CID 170475975
1-methyl-2-prop-1-enylimidazole;hydroiodide
CID 175574352
2-(3-azidoprop-1-enyl)-1-methylimidazole
CID 169461225
(E)-1-hydroxy-4-(1-methylimidazol-2-yl)but-3-en-2-one
CID 134316804
3-(1-methylimidazol-2-yl)prop-2-enal
CID 131852628
(E)-7-(1-methylimidazol-2-yl)hept-6-ene-2,5-dione
CID 90338930
N-[2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylideneamino]propyl]-1-(1-methylimidazol-2-yl)methanimine
CID 101458660
2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-1-methylimidazole
CID 10586958
1,2-bis[(Z)-but-1-enyl]imidazole
CID 178159096
sodium 1-methylimidazole-2-thiolate
CID 23683688
methyl 4-[(E)-2-(1-methylimidazol-2-yl)ethenyl]benzoate
CID 67046521
(E)-N-(4-hexoxyphenyl)-3-(1-methylimidazol-2-yl)prop-2-en-1-imine
CID 176869819

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylimidazol-2-yl)but-3-ene-1-thiol?
The IUPAC name of 4-(1-methylimidazol-2-yl)but-3-ene-1-thiol (CID 170477706) is 4-(1-methylimidazol-2-yl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(1-methylimidazol-2-yl)but-3-ene-1-thiol?
The canonical SMILES for 4-(1-methylimidazol-2-yl)but-3-ene-1-thiol is Cn1ccnc1C=CCCS.
What is the InChIKey of 4-(1-methylimidazol-2-yl)but-3-ene-1-thiol?
The InChIKey is IOIXQDPREMPSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S/c1-10-6-5-9-8(10)4-2-3-7-11/h2,4-6,11H,3,7H2,1H3.
What are the key properties of 4-(1-methylimidazol-2-yl)but-3-ene-1-thiol?
4-(1-methylimidazol-2-yl)but-3-ene-1-thiol has a molecular weight of 168.26 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylimidazol-2-yl)but-3-ene-1-thiol is sourced from PubChem (CID 170477706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).