[5-[2-[2-[5-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyldisulfanyl]ethyl]-2-methyl-3-pyridinyl]methanol

C18H24N2O2S2 — CID 88522005

IUPAC[5-[2-[2-[5-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyldisulfanyl]ethyl]-2-methyl-3-pyridinyl]methanol
SMILESCc1ncc(CCSSCCc2cnc(C)c(CO)c2)cc1CO
InChIInChI=1S/C18H24N2O2S2/c1-13-17(11-21)7-15(9-19-13)3-5-23-24-6-4-16-8-18(12-22)14(2)20-10-16/h7-10,21-22H,3-6,11-12H2,1-2H3
InChIKeyQXCUHUKNMPONOZ-UHFFFAOYSA-N
MW364.54 g/mol
LogP3.24
Rot. Bonds9

About [5-[2-[2-[5-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyldisulfanyl]ethyl]-2-methyl-3-pyridinyl]methanol

[5-[2-[2-[5-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyldisulfanyl]ethyl]-2-methyl-3-pyridinyl]methanol (PubChem CID 88522005) has the molecular formula C18H24N2O2S2 and a molecular weight of 364.54 g/mol. Its IUPAC name is [5-[2-[2-[5-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyldisulfanyl]ethyl]-2-methyl-3-pyridinyl]methanol.

Molecular Properties

Compound Name[5-[2-[2-[5-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyldisulfanyl]ethyl]-2-methyl-3-pyridinyl]methanol
PubChem CID88522005
Molecular FormulaC18H24N2O2S2
Molecular Weight364.54 g/mol
Exact Mass364.13
IUPAC Name[5-[2-[2-[5-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyldisulfanyl]ethyl]-2-methyl-3-pyridinyl]methanol
SMILESCc1ncc(CCSSCCc2cnc(C)c(CO)c2)cc1CO
InChIInChI=1S/C18H24N2O2S2/c1-13-17(11-21)7-15(9-19-13)3-5-23-24-6-4-16-8-18(12-22)14(2)20-10-16/h7-10,21-22H,3-6,11-12H2,1-2H3
InChIKeyQXCUHUKNMPONOZ-UHFFFAOYSA-N
XLogP3.24
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[2-[5-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyldisulfanyl]ethyl]-2-methyl-3-pyridinyl]methanol?
The IUPAC name of [5-[2-[2-[5-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyldisulfanyl]ethyl]-2-methyl-3-pyridinyl]methanol (CID 88522005) is [5-[2-[2-[5-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyldisulfanyl]ethyl]-2-methyl-3-pyridinyl]methanol.
What is the SMILES notation for [5-[2-[2-[5-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyldisulfanyl]ethyl]-2-methyl-3-pyridinyl]methanol?
The canonical SMILES for [5-[2-[2-[5-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyldisulfanyl]ethyl]-2-methyl-3-pyridinyl]methanol is Cc1ncc(CCSSCCc2cnc(C)c(CO)c2)cc1CO.
What is the InChIKey of [5-[2-[2-[5-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyldisulfanyl]ethyl]-2-methyl-3-pyridinyl]methanol?
The InChIKey is QXCUHUKNMPONOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S2/c1-13-17(11-21)7-15(9-19-13)3-5-23-24-6-4-16-8-18(12-22)14(2)20-10-16/h7-10,21-22H,3-6,11-12H2,1-2H3.
What are the key properties of [5-[2-[2-[5-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyldisulfanyl]ethyl]-2-methyl-3-pyridinyl]methanol?
[5-[2-[2-[5-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyldisulfanyl]ethyl]-2-methyl-3-pyridinyl]methanol has a molecular weight of 364.54 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[2-[5-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyldisulfanyl]ethyl]-2-methyl-3-pyridinyl]methanol is sourced from PubChem (CID 88522005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).