3-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]propyl benzoate

C18H21NO4S2 — CID 131880588

IUPAC3-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]propyl benzoate
SMILESCc1ncc(CSSCCCOC(=O)c2ccccc2)c(CO)c1O
InChIInChI=1S/C18H21NO4S2/c1-13-17(21)16(11-20)15(10-19-13)12-25-24-9-5-8-23-18(22)14-6-3-2-4-7-14/h2-4,6-7,10,20-21H,5,8-9,11-12H2,1H3
InChIKeyWXEMHGAZZMSLTC-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.72
Rot. Bonds9

About 3-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]propyl benzoate

3-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]propyl benzoate (PubChem CID 131880588) has the molecular formula C18H21NO4S2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 3-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]propyl benzoate.

Molecular Properties

Compound Name3-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]propyl benzoate
PubChem CID131880588
Molecular FormulaC18H21NO4S2
Molecular Weight379.50 g/mol
Exact Mass379.09
IUPAC Name3-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]propyl benzoate
SMILESCc1ncc(CSSCCCOC(=O)c2ccccc2)c(CO)c1O
InChIInChI=1S/C18H21NO4S2/c1-13-17(21)16(11-20)15(10-19-13)12-25-24-9-5-8-23-18(22)14-6-3-2-4-7-14/h2-4,6-7,10,20-21H,5,8-9,11-12H2,1H3
InChIKeyWXEMHGAZZMSLTC-UHFFFAOYSA-N
XLogP3.72
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(butyldisulfanyl)ethyl benzoate
CID 101248651
2-(2-hydroxyethyldisulfanyl)ethyl benzoate
CID 135307196
[5-[[[4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylazanium
CID 7037586
ethyl 3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propanoate
CID 71252994
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;ethanol
CID 68776255
(111C)butyl benzoate
CID 11994383
4,4-dimethylpentyl benzoate
CID 138733970
(5-hydroxy-4,6-dimethyl-3-pyridinyl)methyl pyridine-3-carboxylate
CID 125491915
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
3-aminopropyl benzoate;ethane
CID 144783067
12-chlorododecyl benzoate
CID 89400525

Frequently Asked Questions

What is the IUPAC name of 3-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]propyl benzoate?
The IUPAC name of 3-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]propyl benzoate (CID 131880588) is 3-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]propyl benzoate.
What is the SMILES notation for 3-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]propyl benzoate?
The canonical SMILES for 3-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]propyl benzoate is Cc1ncc(CSSCCCOC(=O)c2ccccc2)c(CO)c1O.
What is the InChIKey of 3-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]propyl benzoate?
The InChIKey is WXEMHGAZZMSLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S2/c1-13-17(21)16(11-20)15(10-19-13)12-25-24-9-5-8-23-18(22)14-6-3-2-4-7-14/h2-4,6-7,10,20-21H,5,8-9,11-12H2,1H3.
What are the key properties of 3-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]propyl benzoate?
3-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]propyl benzoate has a molecular weight of 379.50 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]propyl benzoate is sourced from PubChem (CID 131880588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).