2-[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol

C23H33N3O2S2 — CID 46226493

IUPAC2-[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(c1cn(CCCCCC3CCSS3)nn1)O2
InChIInChI=1S/C23H33N3O2S2/c1-15-16(2)22-19(17(3)21(15)27)9-11-23(4,28-22)20-14-26(25-24-20)12-7-5-6-8-18-10-13-29-30-18/h14,18,27H,5-13H2,1-4H3
InChIKeyZEDKBOBHQDEJEE-UHFFFAOYSA-N
MW447.67 g/mol
LogP5.86
Rot. Bonds7

About 2-[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol

2-[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol (PubChem CID 46226493) has the molecular formula C23H33N3O2S2 and a molecular weight of 447.67 g/mol. Its IUPAC name is 2-[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol.

Molecular Properties

Compound Name2-[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
PubChem CID46226493
Molecular FormulaC23H33N3O2S2
Molecular Weight447.67 g/mol
Exact Mass447.20
IUPAC Name2-[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(c1cn(CCCCCC3CCSS3)nn1)O2
InChIInChI=1S/C23H33N3O2S2/c1-15-16(2)22-19(17(3)21(15)27)9-11-23(4,28-22)20-14-26(25-24-20)12-7-5-6-8-18-10-13-29-30-18/h14,18,27H,5-13H2,1-4H3
InChIKeyZEDKBOBHQDEJEE-UHFFFAOYSA-N
XLogP5.86
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.67
LogP ≤ 55.86
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
The IUPAC name of 2-[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol (CID 46226493) is 2-[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol.
What is the SMILES notation for 2-[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
The canonical SMILES for 2-[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol is Cc1c(C)c2c(c(C)c1O)CCC(C)(c1cn(CCCCCC3CCSS3)nn1)O2.
What is the InChIKey of 2-[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
The InChIKey is ZEDKBOBHQDEJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2S2/c1-15-16(2)22-19(17(3)21(15)27)9-11-23(4,28-22)20-14-26(25-24-20)12-7-5-6-8-18-10-13-29-30-18/h14,18,27H,5-13H2,1-4H3.
What are the key properties of 2-[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
2-[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol has a molecular weight of 447.67 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 46226493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).