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

C24H35N3O2S2 — CID 45101480

IUPAC5-[[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]methyl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-ol
SMILESCc1c(C)c2c(c(Cc3cn(CCCCCC4CCSS4)nn3)c1O)CCC(C)(C)O2
InChIInChI=1S/C24H35N3O2S2/c1-16-17(2)23-20(9-11-24(3,4)29-23)21(22(16)28)14-18-15-27(26-25-18)12-7-5-6-8-19-10-13-30-31-19/h15,19,28H,5-14H2,1-4H3
InChIKeyGEKBZYGRDRNQRK-UHFFFAOYSA-N
MW461.70 g/mol
LogP6.01
Rot. Bonds8

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

5-[[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]methyl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-ol (PubChem CID 45101480) has the molecular formula C24H35N3O2S2 and a molecular weight of 461.70 g/mol. Its IUPAC name is 5-[[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]methyl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-ol.

Molecular Properties

Compound Name5-[[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]methyl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-ol
PubChem CID45101480
Molecular FormulaC24H35N3O2S2
Molecular Weight461.70 g/mol
Exact Mass461.22
IUPAC Name5-[[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]methyl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-ol
SMILESCc1c(C)c2c(c(Cc3cn(CCCCCC4CCSS4)nn3)c1O)CCC(C)(C)O2
InChIInChI=1S/C24H35N3O2S2/c1-16-17(2)23-20(9-11-24(3,4)29-23)21(22(16)28)14-18-15-27(26-25-18)12-7-5-6-8-19-10-13-30-31-19/h15,19,28H,5-14H2,1-4H3
InChIKeyGEKBZYGRDRNQRK-UHFFFAOYSA-N
XLogP6.01
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.70
LogP ≤ 56.01
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 5-[[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]methyl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
The IUPAC name of 5-[[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]methyl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-ol (CID 45101480) is 5-[[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]methyl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-ol.
What is the SMILES notation for 5-[[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]methyl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
The canonical SMILES for 5-[[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]methyl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-ol is Cc1c(C)c2c(c(Cc3cn(CCCCCC4CCSS4)nn3)c1O)CCC(C)(C)O2.
What is the InChIKey of 5-[[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]methyl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
The InChIKey is GEKBZYGRDRNQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2S2/c1-16-17(2)23-20(9-11-24(3,4)29-23)21(22(16)28)14-18-15-27(26-25-18)12-7-5-6-8-19-10-13-30-31-19/h15,19,28H,5-14H2,1-4H3.
What are the key properties of 5-[[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]methyl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
5-[[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]methyl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-ol has a molecular weight of 461.70 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[5-(dithiolan-3-yl)pentyl]triazol-4-yl]methyl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 45101480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).