5-[4-hydroxy-3,5-bis[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione

C26H38N2O3S3 — CID 139658119

IUPAC5-[4-hydroxy-3,5-bis[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione
SMILESCc1c(-c2cc(CN3CCCCC3CCO)c(O)c(CN3CCCCC3CCO)c2)ssc1=S
InChIInChI=1S/C26H38N2O3S3/c1-18-25(33-34-26(18)32)19-14-20(16-27-10-4-2-6-22(27)8-12-29)24(31)21(15-19)17-28-11-5-3-7-23(28)9-13-30/h14-15,22-23,29-31H,2-13,16-17H2,1H3
InChIKeyLSTYLOMEHBIJMX-UHFFFAOYSA-N
MW522.80 g/mol
LogP5.69
Rot. Bonds9

About 5-[4-hydroxy-3,5-bis[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione

5-[4-hydroxy-3,5-bis[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione (PubChem CID 139658119) has the molecular formula C26H38N2O3S3 and a molecular weight of 522.80 g/mol. Its IUPAC name is 5-[4-hydroxy-3,5-bis[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione.

Molecular Properties

Compound Name5-[4-hydroxy-3,5-bis[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione
PubChem CID139658119
Molecular FormulaC26H38N2O3S3
Molecular Weight522.80 g/mol
Exact Mass522.20
IUPAC Name5-[4-hydroxy-3,5-bis[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione
SMILESCc1c(-c2cc(CN3CCCCC3CCO)c(O)c(CN3CCCCC3CCO)c2)ssc1=S
InChIInChI=1S/C26H38N2O3S3/c1-18-25(33-34-26(18)32)19-14-20(16-27-10-4-2-6-22(27)8-12-29)24(31)21(15-19)17-28-11-5-3-7-23(28)9-13-30/h14-15,22-23,29-31H,2-13,16-17H2,1H3
InChIKeyLSTYLOMEHBIJMX-UHFFFAOYSA-N
XLogP5.69
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.80
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[4-hydroxy-3,5-bis[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione with MolForge

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Related Compounds

5-[4-hydroxy-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione
CID 139658150
2-[1-[(5-methyl-1,2-oxazol-4-yl)methyl]piperidin-2-yl]ethanol
CID 121173951
2-[1-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperidin-2-yl]ethanol
CID 44827876
2-[(2S)-1-ethylpiperidin-2-yl]ethanol
CID 26365884
4-fluoro-2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 64764855
2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]ethanol
CID 62020461
4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-6,8-dimethylchromen-2-one
CID 3818799
2-[4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]acetic acid
CID 105345630
5-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 43621061
2-[1-[(4-amino-3,5-dimethyl-2-pyridinyl)methyl]piperidin-2-yl]ethanol
CID 103181949
2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-2-yl]ethanol
CID 113345056
2-[1-[[4-methyl-6-(methylamino)pyrimidin-2-yl]methyl]piperidin-2-yl]ethanol
CID 80658005

Frequently Asked Questions

What is the IUPAC name of 5-[4-hydroxy-3,5-bis[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione?
The IUPAC name of 5-[4-hydroxy-3,5-bis[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione (CID 139658119) is 5-[4-hydroxy-3,5-bis[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione.
What is the SMILES notation for 5-[4-hydroxy-3,5-bis[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione?
The canonical SMILES for 5-[4-hydroxy-3,5-bis[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione is Cc1c(-c2cc(CN3CCCCC3CCO)c(O)c(CN3CCCCC3CCO)c2)ssc1=S.
What is the InChIKey of 5-[4-hydroxy-3,5-bis[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione?
The InChIKey is LSTYLOMEHBIJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O3S3/c1-18-25(33-34-26(18)32)19-14-20(16-27-10-4-2-6-22(27)8-12-29)24(31)21(15-19)17-28-11-5-3-7-23(28)9-13-30/h14-15,22-23,29-31H,2-13,16-17H2,1H3.
What are the key properties of 5-[4-hydroxy-3,5-bis[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione?
5-[4-hydroxy-3,5-bis[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione has a molecular weight of 522.80 g/mol, XLogP of 5.69, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-hydroxy-3,5-bis[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione is sourced from PubChem (CID 139658119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).