4-[9-[3-(dimethylamino)propylsulfinyl]nonyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-7-ol

C30H45NO3S2 — CID 22033091

IUPAC4-[9-[3-(dimethylamino)propylsulfinyl]nonyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-7-ol
SMILESCN(C)CCCS(=O)CCCCCCCCCC1c2ccc(O)cc2SCC1(C)c1ccc(O)cc1
InChIInChI=1S/C30H45NO3S2/c1-30(24-13-15-25(32)16-14-24)23-35-29-22-26(33)17-18-27(29)28(30)12-9-7-5-4-6-8-10-20-36(34)21-11-19-31(2)3/h13-18,22,28,32-33H,4-12,19-21,23H2,1-3H3
InChIKeyPZLCKEGTVZGZLO-UHFFFAOYSA-N
MW531.83 g/mol
LogP7.07
Rot. Bonds15

About 4-[9-[3-(dimethylamino)propylsulfinyl]nonyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-7-ol

4-[9-[3-(dimethylamino)propylsulfinyl]nonyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-7-ol (PubChem CID 22033091) has the molecular formula C30H45NO3S2 and a molecular weight of 531.83 g/mol. Its IUPAC name is 4-[9-[3-(dimethylamino)propylsulfinyl]nonyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-7-ol.

Molecular Properties

Compound Name4-[9-[3-(dimethylamino)propylsulfinyl]nonyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-7-ol
PubChem CID22033091
Molecular FormulaC30H45NO3S2
Molecular Weight531.83 g/mol
Exact Mass531.28
IUPAC Name4-[9-[3-(dimethylamino)propylsulfinyl]nonyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-7-ol
SMILESCN(C)CCCS(=O)CCCCCCCCCC1c2ccc(O)cc2SCC1(C)c1ccc(O)cc1
InChIInChI=1S/C30H45NO3S2/c1-30(24-13-15-25(32)16-14-24)23-35-29-22-26(33)17-18-27(29)28(30)12-9-7-5-4-6-8-10-20-36(34)21-11-19-31(2)3/h13-18,22,28,32-33H,4-12,19-21,23H2,1-3H3
InChIKeyPZLCKEGTVZGZLO-UHFFFAOYSA-N
XLogP7.07
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.83
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[9-[3-(dimethylamino)propylsulfinyl]nonyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-7-ol 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

3-(4-hydroxyphenyl)-3-methyl-4-[3-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]propyl]-2,4-dihydrothiochromen-7-ol
CID 23537948
10-[(4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]decanoic acid
CID 58666030
3-(3-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol
CID 22033158
10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-propyldecanoic acid
CID 23537847
(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol;(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[2-[2-(4,4,5,5,5-pentafluoropentylsulfinyl)ethoxy]ethoxy]propyl]-2,4-dihydrothiochromen-7-ol
CID 158138284
10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid
CID 12043772
2-ethyl-10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)decanoic acid
CID 22033124
11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(6,6,7,7,7-pentafluoroheptyl)undecanoic acid
CID 59055399
(2R)-10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid
CID 21356103
2-[3-butylsulfinylpropyl-[5-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]pentyl]amino]acetic acid
CID 58666078
11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-3-(4,4,5,5,5-pentafluoropentyl)undecanoic acid
CID 59109998
3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentyl]amino]propyl]-2,4-dihydrochromen-7-ol
CID 22033278

Frequently Asked Questions

What is the IUPAC name of 4-[9-[3-(dimethylamino)propylsulfinyl]nonyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-7-ol?
The IUPAC name of 4-[9-[3-(dimethylamino)propylsulfinyl]nonyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-7-ol (CID 22033091) is 4-[9-[3-(dimethylamino)propylsulfinyl]nonyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-7-ol.
What is the SMILES notation for 4-[9-[3-(dimethylamino)propylsulfinyl]nonyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-7-ol?
The canonical SMILES for 4-[9-[3-(dimethylamino)propylsulfinyl]nonyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-7-ol is CN(C)CCCS(=O)CCCCCCCCCC1c2ccc(O)cc2SCC1(C)c1ccc(O)cc1.
What is the InChIKey of 4-[9-[3-(dimethylamino)propylsulfinyl]nonyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-7-ol?
The InChIKey is PZLCKEGTVZGZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45NO3S2/c1-30(24-13-15-25(32)16-14-24)23-35-29-22-26(33)17-18-27(29)28(30)12-9-7-5-4-6-8-10-20-36(34)21-11-19-31(2)3/h13-18,22,28,32-33H,4-12,19-21,23H2,1-3H3.
What are the key properties of 4-[9-[3-(dimethylamino)propylsulfinyl]nonyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-7-ol?
4-[9-[3-(dimethylamino)propylsulfinyl]nonyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-7-ol has a molecular weight of 531.83 g/mol, XLogP of 7.07, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[3-(dimethylamino)propylsulfinyl]nonyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-7-ol is sourced from PubChem (CID 22033091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).