2,6-bis(3,4,5-trimethoxyphenyl)thian-4-one

C23H28O7S — CID 154121584

IUPAC2,6-bis(3,4,5-trimethoxyphenyl)thian-4-one
SMILESCOc1cc(C2CC(=O)CC(c3cc(OC)c(OC)c(OC)c3)S2)cc(OC)c1OC
InChIInChI=1S/C23H28O7S/c1-25-16-7-13(8-17(26-2)22(16)29-5)20-11-15(24)12-21(31-20)14-9-18(27-3)23(30-6)19(10-14)28-4/h7-10,20-21H,11-12H2,1-6H3
InChIKeyHOOKBTUUKAEGOU-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.62
Rot. Bonds8

About 2,6-bis(3,4,5-trimethoxyphenyl)thian-4-one

2,6-bis(3,4,5-trimethoxyphenyl)thian-4-one (PubChem CID 154121584) has the molecular formula C23H28O7S and a molecular weight of 448.54 g/mol. Its IUPAC name is 2,6-bis(3,4,5-trimethoxyphenyl)thian-4-one.

Molecular Properties

Compound Name2,6-bis(3,4,5-trimethoxyphenyl)thian-4-one
PubChem CID154121584
Molecular FormulaC23H28O7S
Molecular Weight448.54 g/mol
Exact Mass448.16
IUPAC Name2,6-bis(3,4,5-trimethoxyphenyl)thian-4-one
SMILESCOc1cc(C2CC(=O)CC(c3cc(OC)c(OC)c(OC)c3)S2)cc(OC)c1OC
InChIInChI=1S/C23H28O7S/c1-25-16-7-13(8-17(26-2)22(16)29-5)20-11-15(24)12-21(31-20)14-9-18(27-3)23(30-6)19(10-14)28-4/h7-10,20-21H,11-12H2,1-6H3
InChIKeyHOOKBTUUKAEGOU-UHFFFAOYSA-N
XLogP4.62
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2,3-dimethoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)thiolan-2-yl]aniline
CID 15292956
(2S,4S)-2,4-bis(3,4,5-trimethoxyphenyl)-1,3-dithiolane
CID 54048367
3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,2,4-triazol-5-one
CID 78300787
(2R)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
CID 747825
(5R,6R)-5-nitro-6-(3,4,5-trimethoxyphenyl)piperidin-2-one
CID 674181
1,2,3-trimethoxy-5-[(1R,3R)-2-methoxy-3-(3,4,5-trimethoxyphenyl)cyclopentyl]benzene
CID 15004762
N-[2,3-dimethoxy-5-[4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenyl]acetamide
CID 19041760
(2S,3R)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid
CID 97034964
(2R,3S)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid
CID 97034967
(2R,4S)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6942941
2-[2,6-dimethoxy-4-[(2S,4S)-4-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-2-yl]phenoxy]ethanol
CID 22873813
(1R,2R,4S,5S)-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one
CID 71473110

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3,4,5-trimethoxyphenyl)thian-4-one?
The IUPAC name of 2,6-bis(3,4,5-trimethoxyphenyl)thian-4-one (CID 154121584) is 2,6-bis(3,4,5-trimethoxyphenyl)thian-4-one.
What is the SMILES notation for 2,6-bis(3,4,5-trimethoxyphenyl)thian-4-one?
The canonical SMILES for 2,6-bis(3,4,5-trimethoxyphenyl)thian-4-one is COc1cc(C2CC(=O)CC(c3cc(OC)c(OC)c(OC)c3)S2)cc(OC)c1OC.
What is the InChIKey of 2,6-bis(3,4,5-trimethoxyphenyl)thian-4-one?
The InChIKey is HOOKBTUUKAEGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O7S/c1-25-16-7-13(8-17(26-2)22(16)29-5)20-11-15(24)12-21(31-20)14-9-18(27-3)23(30-6)19(10-14)28-4/h7-10,20-21H,11-12H2,1-6H3.
What are the key properties of 2,6-bis(3,4,5-trimethoxyphenyl)thian-4-one?
2,6-bis(3,4,5-trimethoxyphenyl)thian-4-one has a molecular weight of 448.54 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3,4,5-trimethoxyphenyl)thian-4-one is sourced from PubChem (CID 154121584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).