[2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol

C11H11Cl2N3OS — CID 106994866

IUPAC[2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol
SMILESCn1c(CO)cnc1SCc1ccc(Cl)nc1Cl
InChIInChI=1S/C11H11Cl2N3OS/c1-16-8(5-17)4-14-11(16)18-6-7-2-3-9(12)15-10(7)13/h2-4,17H,5-6H2,1H3
InChIKeyYEFPAPYJAFBBAK-UHFFFAOYSA-N
MW304.20 g/mol
LogP2.91
Rot. Bonds4

About [2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol

[2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol (PubChem CID 106994866) has the molecular formula C11H11Cl2N3OS and a molecular weight of 304.20 g/mol. Its IUPAC name is [2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol.

Molecular Properties

Compound Name[2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol
PubChem CID106994866
Molecular FormulaC11H11Cl2N3OS
Molecular Weight304.20 g/mol
Exact Mass303.00
IUPAC Name[2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol
SMILESCn1c(CO)cnc1SCc1ccc(Cl)nc1Cl
InChIInChI=1S/C11H11Cl2N3OS/c1-16-8(5-17)4-14-11(16)18-6-7-2-3-9(12)15-10(7)13/h2-4,17H,5-6H2,1H3
InChIKeyYEFPAPYJAFBBAK-UHFFFAOYSA-N
XLogP2.91
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol?
The IUPAC name of [2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol (CID 106994866) is [2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol.
What is the SMILES notation for [2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol?
The canonical SMILES for [2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol is Cn1c(CO)cnc1SCc1ccc(Cl)nc1Cl.
What is the InChIKey of [2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol?
The InChIKey is YEFPAPYJAFBBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3OS/c1-16-8(5-17)4-14-11(16)18-6-7-2-3-9(12)15-10(7)13/h2-4,17H,5-6H2,1H3.
What are the key properties of [2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol?
[2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol has a molecular weight of 304.20 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol is sourced from PubChem (CID 106994866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).