7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one

C25H30O5S — CID 59539927

IUPAC7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one
SMILESCCCCCCCCCCc1ccc2c(=O)c(O)c(-c3cc(O)c(O)c(O)c3)sc2c1
InChIInChI=1S/C25H30O5S/c1-2-3-4-5-6-7-8-9-10-16-11-12-18-21(13-16)31-25(24(30)22(18)28)17-14-19(26)23(29)20(27)15-17/h11-15,26-27,29-30H,2-10H2,1H3
InChIKeyYWZLJFRMGZHZHA-UHFFFAOYSA-N
MW442.58 g/mol
LogP6.43
Rot. Bonds10

About 7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one

7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one (PubChem CID 59539927) has the molecular formula C25H30O5S and a molecular weight of 442.58 g/mol. Its IUPAC name is 7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one.

Molecular Properties

Compound Name7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one
PubChem CID59539927
Molecular FormulaC25H30O5S
Molecular Weight442.58 g/mol
Exact Mass442.18
IUPAC Name7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one
SMILESCCCCCCCCCCc1ccc2c(=O)c(O)c(-c3cc(O)c(O)c(O)c3)sc2c1
InChIInChI=1S/C25H30O5S/c1-2-3-4-5-6-7-8-9-10-16-11-12-18-21(13-16)31-25(24(30)22(18)28)17-14-19(26)23(29)20(27)15-17/h11-15,26-27,29-30H,2-10H2,1H3
InChIKeyYWZLJFRMGZHZHA-UHFFFAOYSA-N
XLogP6.43
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,17-dihexyl-3,11,12,20-tetrathiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14(19),15,17-octaene
CID 88849765
8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
CID 140541510
3-butylthioxanthen-9-one
CID 122699511
5-hexylbenzene-1,2,3-triol
CID 54026211
2,10-dioctylthioxantheno[3,2-b]thioxanthene-8,16-dione
CID 132505787
2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 67980792
chloro-[10-(7-hexyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)decyl]-dimethyl-λ4-sulfane
CID 145067958
7-hexyl-3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
CID 123768605
7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049058
1-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)dodecan-1-one
CID 101245220
2-ethyl-5-nonylphenol
CID 54394722
2-ethyl-4-heptylphenol
CID 58289223

Frequently Asked Questions

What is the IUPAC name of 7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one?
The IUPAC name of 7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one (CID 59539927) is 7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one.
What is the SMILES notation for 7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one?
The canonical SMILES for 7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one is CCCCCCCCCCc1ccc2c(=O)c(O)c(-c3cc(O)c(O)c(O)c3)sc2c1.
What is the InChIKey of 7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one?
The InChIKey is YWZLJFRMGZHZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5S/c1-2-3-4-5-6-7-8-9-10-16-11-12-18-21(13-16)31-25(24(30)22(18)28)17-14-19(26)23(29)20(27)15-17/h11-15,26-27,29-30H,2-10H2,1H3.
What are the key properties of 7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one?
7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one has a molecular weight of 442.58 g/mol, XLogP of 6.43, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one is sourced from PubChem (CID 59539927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).