4-(3,4-dimethoxyphenyl)-4-[1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]sulfanylbutan-1-ol

C24H34O6S — CID 70629383

IUPAC4-(3,4-dimethoxyphenyl)-4-[1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]sulfanylbutan-1-ol
SMILESCOc1ccc(C(CCCO)SC(CCCO)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C24H34O6S/c1-27-19-11-9-17(15-21(19)29-3)23(7-5-13-25)31-24(8-6-14-26)18-10-12-20(28-2)22(16-18)30-4/h9-12,15-16,23-26H,5-8,13-14H2,1-4H3
InChIKeyHADGKILTVMDCCN-UHFFFAOYSA-N
MW450.60 g/mol
LogP4.78
Rot. Bonds14

About 4-(3,4-dimethoxyphenyl)-4-[1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]sulfanylbutan-1-ol

4-(3,4-dimethoxyphenyl)-4-[1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]sulfanylbutan-1-ol (PubChem CID 70629383) has the molecular formula C24H34O6S and a molecular weight of 450.60 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-4-[1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]sulfanylbutan-1-ol.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-4-[1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]sulfanylbutan-1-ol
PubChem CID70629383
Molecular FormulaC24H34O6S
Molecular Weight450.60 g/mol
Exact Mass450.21
IUPAC Name4-(3,4-dimethoxyphenyl)-4-[1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]sulfanylbutan-1-ol
SMILESCOc1ccc(C(CCCO)SC(CCCO)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C24H34O6S/c1-27-19-11-9-17(15-21(19)29-3)23(7-5-13-25)31-24(8-6-14-26)18-10-12-20(28-2)22(16-18)30-4/h9-12,15-16,23-26H,5-8,13-14H2,1-4H3
InChIKeyHADGKILTVMDCCN-UHFFFAOYSA-N
XLogP4.78
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(3,4-dimethoxyphenyl)-4-[1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]sulfanylbutan-1-ol with MolForge

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Related Compounds

3-(3,4-dimethoxyphenyl)pentane-1,5-diol
CID 15691833
3-amino-3-(3,4-dimethoxyphenyl)propan-1-ol;hydrochloride
CID 132961318
(4S)-4-amino-4-(4-ethoxy-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171231868
(1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol
CID 92978371
1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol
CID 118987415
(4S)-4-amino-4-(4-methoxy-3-methylphenyl)butan-1-ol;hydrochloride
CID 171233352
(4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol;hydrochloride
CID 171225064
(4R)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol;hydrochloride
CID 171205490
(4S)-4-amino-4-(4-chloro-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171230755
(4R)-4-amino-4-(4-fluoro-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171205896
(4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol
CID 171225063
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-4-[1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]sulfanylbutan-1-ol?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-4-[1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]sulfanylbutan-1-ol (CID 70629383) is 4-(3,4-dimethoxyphenyl)-4-[1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]sulfanylbutan-1-ol.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-4-[1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]sulfanylbutan-1-ol?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-4-[1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]sulfanylbutan-1-ol is COc1ccc(C(CCCO)SC(CCCO)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-4-[1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]sulfanylbutan-1-ol?
The InChIKey is HADGKILTVMDCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O6S/c1-27-19-11-9-17(15-21(19)29-3)23(7-5-13-25)31-24(8-6-14-26)18-10-12-20(28-2)22(16-18)30-4/h9-12,15-16,23-26H,5-8,13-14H2,1-4H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-4-[1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]sulfanylbutan-1-ol?
4-(3,4-dimethoxyphenyl)-4-[1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]sulfanylbutan-1-ol has a molecular weight of 450.60 g/mol, XLogP of 4.78, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-4-[1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]sulfanylbutan-1-ol is sourced from PubChem (CID 70629383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).