2-(1,4,5-trimethylimidazol-2-yl)ethanethiol

C8H14N2S — CID 154656315

IUPAC2-(1,4,5-trimethylimidazol-2-yl)ethanethiol
SMILESCc1nc(CCS)n(C)c1C
InChIInChI=1S/C8H14N2S/c1-6-7(2)10(3)8(9-6)4-5-11/h11H,4-5H2,1-3H3
InChIKeyDDBUUNHTSGVWHF-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.51
Rot. Bonds2

About 2-(1,4,5-trimethylimidazol-2-yl)ethanethiol

2-(1,4,5-trimethylimidazol-2-yl)ethanethiol (PubChem CID 154656315) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 2-(1,4,5-trimethylimidazol-2-yl)ethanethiol.

Molecular Properties

Compound Name2-(1,4,5-trimethylimidazol-2-yl)ethanethiol
PubChem CID154656315
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name2-(1,4,5-trimethylimidazol-2-yl)ethanethiol
SMILESCc1nc(CCS)n(C)c1C
InChIInChI=1S/C8H14N2S/c1-6-7(2)10(3)8(9-6)4-5-11/h11H,4-5H2,1-3H3
InChIKeyDDBUUNHTSGVWHF-UHFFFAOYSA-N
XLogP1.51
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4,5-trimethylimidazol-2-yl)ethanethiol?
The IUPAC name of 2-(1,4,5-trimethylimidazol-2-yl)ethanethiol (CID 154656315) is 2-(1,4,5-trimethylimidazol-2-yl)ethanethiol.
What is the SMILES notation for 2-(1,4,5-trimethylimidazol-2-yl)ethanethiol?
The canonical SMILES for 2-(1,4,5-trimethylimidazol-2-yl)ethanethiol is Cc1nc(CCS)n(C)c1C.
What is the InChIKey of 2-(1,4,5-trimethylimidazol-2-yl)ethanethiol?
The InChIKey is DDBUUNHTSGVWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-6-7(2)10(3)8(9-6)4-5-11/h11H,4-5H2,1-3H3.
What are the key properties of 2-(1,4,5-trimethylimidazol-2-yl)ethanethiol?
2-(1,4,5-trimethylimidazol-2-yl)ethanethiol has a molecular weight of 170.28 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4,5-trimethylimidazol-2-yl)ethanethiol is sourced from PubChem (CID 154656315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).