O-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl] ethanethioate chloride

C7H11ClN2OS — CID 88646827

IUPACO-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl] ethanethioate chloride
SMILESCC(=S)OCc1[nH]cc[n+]1C.[Cl-]
InChIInChI=1S/C7H10N2OS.ClH/c1-6(11)10-5-7-8-3-4-9(7)2;/h3-4H,5H2,1-2H3;1H
InChIKeyFBRFQUXZBDTFLC-UHFFFAOYSA-N
MW206.70 g/mol
LogP-2.29
Rot. Bonds2

About O-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl] ethanethioate chloride

O-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl] ethanethioate chloride (PubChem CID 88646827) has the molecular formula C7H11ClN2OS and a molecular weight of 206.70 g/mol. Its IUPAC name is O-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl] ethanethioate chloride.

Molecular Properties

Compound NameO-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl] ethanethioate chloride
PubChem CID88646827
Molecular FormulaC7H11ClN2OS
Molecular Weight206.70 g/mol
Exact Mass206.03
IUPAC NameO-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl] ethanethioate chloride
SMILESCC(=S)OCc1[nH]cc[n+]1C.[Cl-]
InChIInChI=1S/C7H10N2OS.ClH/c1-6(11)10-5-7-8-3-4-9(7)2;/h3-4H,5H2,1-2H3;1H
InChIKeyFBRFQUXZBDTFLC-UHFFFAOYSA-N
XLogP-2.29
TPSA28.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.70
LogP ≤ 5-2.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl] ethanethioate chloride?
The IUPAC name of O-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl] ethanethioate chloride (CID 88646827) is O-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl] ethanethioate chloride.
What is the SMILES notation for O-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl] ethanethioate chloride?
The canonical SMILES for O-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl] ethanethioate chloride is CC(=S)OCc1[nH]cc[n+]1C.[Cl-].
What is the InChIKey of O-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl] ethanethioate chloride?
The InChIKey is FBRFQUXZBDTFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS.ClH/c1-6(11)10-5-7-8-3-4-9(7)2;/h3-4H,5H2,1-2H3;1H.
What are the key properties of O-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl] ethanethioate chloride?
O-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl] ethanethioate chloride has a molecular weight of 206.70 g/mol, XLogP of -2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl] ethanethioate chloride is sourced from PubChem (CID 88646827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).