5-(hydroxymethyl)-2-methyl-4-(2-phenylsulfanylethyliminomethyl)pyridin-3-ol

C16H18N2O2S — CID 135829014

IUPAC5-(hydroxymethyl)-2-methyl-4-(2-phenylsulfanylethyliminomethyl)pyridin-3-ol
SMILESCc1ncc(CO)c(/C=N/CCSc2ccccc2)c1O
InChIInChI=1S/C16H18N2O2S/c1-12-16(20)15(13(11-19)9-18-12)10-17-7-8-21-14-5-3-2-4-6-14/h2-6,9-10,19-20H,7-8,11H2,1H3/b17-10+
InChIKeyOTCCMHIYTXMFQC-LICLKQGHSA-N
MW302.40 g/mol
LogP2.80
Rot. Bonds6

About 5-(hydroxymethyl)-2-methyl-4-(2-phenylsulfanylethyliminomethyl)pyridin-3-ol

5-(hydroxymethyl)-2-methyl-4-(2-phenylsulfanylethyliminomethyl)pyridin-3-ol (PubChem CID 135829014) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-methyl-4-(2-phenylsulfanylethyliminomethyl)pyridin-3-ol.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-methyl-4-(2-phenylsulfanylethyliminomethyl)pyridin-3-ol
PubChem CID135829014
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name5-(hydroxymethyl)-2-methyl-4-(2-phenylsulfanylethyliminomethyl)pyridin-3-ol
SMILESCc1ncc(CO)c(/C=N/CCSc2ccccc2)c1O
InChIInChI=1S/C16H18N2O2S/c1-12-16(20)15(13(11-19)9-18-12)10-17-7-8-21-14-5-3-2-4-6-14/h2-6,9-10,19-20H,7-8,11H2,1H3/b17-10+
InChIKeyOTCCMHIYTXMFQC-LICLKQGHSA-N
XLogP2.80
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(hydroxymethyl)-2-methyl-4-[2-(4-methylphenoxy)ethyliminomethyl]pyridin-3-ol
CID 135828679
5-(hydroxymethyl)-2-methyl-4-(pyridin-2-ylmethyliminomethyl)pyridin-3-ol
CID 135828521
5-(hydroxymethyl)-2-methyl-4-(2-methylpropyliminomethyl)pyridin-3-ol
CID 137100245
5-(hydroxymethyl)-2-methyl-4-[[(1R)-1-(4-phenylphenyl)ethyl]iminomethyl]pyridin-3-ol
CID 135828878
5-(hydroxymethyl)-2-methyl-4-[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]iminomethyl]pyridin-3-ol
CID 135828888
[(2S)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 135828857
4-[(4-aminophenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 146020844
(2R,3R,4R,5S)-6-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]hexane-1,2,3,4,5-pentol
CID 136703461
4-[(2,3-dimethylphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 5149631
2-hydroxy-2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid
CID 135437238
4-[2-[2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-3-[2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 136716589
5-(hydroxymethyl)-2-methyl-4-[(E)-(quinolin-2-ylhydrazinylidene)methyl]pyridin-3-ol
CID 135537580

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-methyl-4-(2-phenylsulfanylethyliminomethyl)pyridin-3-ol?
The IUPAC name of 5-(hydroxymethyl)-2-methyl-4-(2-phenylsulfanylethyliminomethyl)pyridin-3-ol (CID 135829014) is 5-(hydroxymethyl)-2-methyl-4-(2-phenylsulfanylethyliminomethyl)pyridin-3-ol.
What is the SMILES notation for 5-(hydroxymethyl)-2-methyl-4-(2-phenylsulfanylethyliminomethyl)pyridin-3-ol?
The canonical SMILES for 5-(hydroxymethyl)-2-methyl-4-(2-phenylsulfanylethyliminomethyl)pyridin-3-ol is Cc1ncc(CO)c(/C=N/CCSc2ccccc2)c1O.
What is the InChIKey of 5-(hydroxymethyl)-2-methyl-4-(2-phenylsulfanylethyliminomethyl)pyridin-3-ol?
The InChIKey is OTCCMHIYTXMFQC-LICLKQGHSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-12-16(20)15(13(11-19)9-18-12)10-17-7-8-21-14-5-3-2-4-6-14/h2-6,9-10,19-20H,7-8,11H2,1H3/b17-10+.
What are the key properties of 5-(hydroxymethyl)-2-methyl-4-(2-phenylsulfanylethyliminomethyl)pyridin-3-ol?
5-(hydroxymethyl)-2-methyl-4-(2-phenylsulfanylethyliminomethyl)pyridin-3-ol has a molecular weight of 302.40 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-methyl-4-(2-phenylsulfanylethyliminomethyl)pyridin-3-ol is sourced from PubChem (CID 135829014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).