2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanol

C7H12N2OS — CID 12797273

IUPAC2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanol
SMILESCc1[nH]cnc1CSCCO
InChIInChI=1S/C7H12N2OS/c1-6-7(9-5-8-6)4-11-3-2-10/h5,10H,2-4H2,1H3,(H,8,9)
InChIKeyMOEYGRZHXNPLHJ-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.94
Rot. Bonds4

About 2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanol

2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanol (PubChem CID 12797273) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanol
PubChem CID12797273
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanol
SMILESCc1[nH]cnc1CSCCO
InChIInChI=1S/C7H12N2OS/c1-6-7(9-5-8-6)4-11-3-2-10/h5,10H,2-4H2,1H3,(H,8,9)
InChIKeyMOEYGRZHXNPLHJ-UHFFFAOYSA-N
XLogP0.94
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanol?
The IUPAC name of 2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanol (CID 12797273) is 2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanol.
What is the SMILES notation for 2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanol?
The canonical SMILES for 2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanol is Cc1[nH]cnc1CSCCO.
What is the InChIKey of 2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanol?
The InChIKey is MOEYGRZHXNPLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-6-7(9-5-8-6)4-11-3-2-10/h5,10H,2-4H2,1H3,(H,8,9).
What are the key properties of 2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanol?
2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanol has a molecular weight of 172.25 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanol is sourced from PubChem (CID 12797273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).