(2,2,6,6-tetramethylthian-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate

C24H38O3S — CID 19983009

IUPAC(2,2,6,6-tetramethylthian-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCC1(C)CC(OC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC(C)(C)S1
InChIInChI=1S/C24H38O3S/c1-21(2,3)17-11-15(12-18(19(17)25)22(4,5)6)20(26)27-16-13-23(7,8)28-24(9,10)14-16/h11-12,16,25H,13-14H2,1-10H3
InChIKeyJFWHHEALCFLHAO-UHFFFAOYSA-N
MW406.63 g/mol
LogP6.60
Rot. Bonds2

About (2,2,6,6-tetramethylthian-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate

(2,2,6,6-tetramethylthian-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate (PubChem CID 19983009) has the molecular formula C24H38O3S and a molecular weight of 406.63 g/mol. Its IUPAC name is (2,2,6,6-tetramethylthian-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate.

Molecular Properties

Compound Name(2,2,6,6-tetramethylthian-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate
PubChem CID19983009
Molecular FormulaC24H38O3S
Molecular Weight406.63 g/mol
Exact Mass406.25
IUPAC Name(2,2,6,6-tetramethylthian-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCC1(C)CC(OC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC(C)(C)S1
InChIInChI=1S/C24H38O3S/c1-21(2,3)17-11-15(12-18(19(17)25)22(4,5)6)20(26)27-16-13-23(7,8)28-24(9,10)14-16/h11-12,16,25H,13-14H2,1-10H3
InChIKeyJFWHHEALCFLHAO-UHFFFAOYSA-N
XLogP6.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.63
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2,2,6,6-tetramethylthian-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate 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

(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate
CID 19892345
[1-[2-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)oxy-2,2,6,6-tetramethylpiperidin-1-yl]-3,6-dimethylphenyl]-2,2,6,6-tetramethylpiperidin-4-yl] 3,5-ditert-butyl-4-hydroxybenzoate
CID 23330840
3,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]oxiran-2-one;(2,2,6,6-tetramethylthian-4-yl) acetate
CID 19982997
6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 15333522
5-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylbenzene-1,3-dicarboxylic acid
CID 70231600
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate
CID 146363427
1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 5-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate
CID 122697085
[1-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2,6,6-tetramethylpiperidin-4-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 19044858
CID 153384878
CID 153384878
lithium 3,5-ditert-butyl-4-hydroxybenzoate
CID 139788661
[1-[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]-2,2,6,6-tetramethylpiperidin-4-yl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 139795417

Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethylthian-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate?
The IUPAC name of (2,2,6,6-tetramethylthian-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate (CID 19983009) is (2,2,6,6-tetramethylthian-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate.
What is the SMILES notation for (2,2,6,6-tetramethylthian-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate?
The canonical SMILES for (2,2,6,6-tetramethylthian-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate is CC1(C)CC(OC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC(C)(C)S1.
What is the InChIKey of (2,2,6,6-tetramethylthian-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate?
The InChIKey is JFWHHEALCFLHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3S/c1-21(2,3)17-11-15(12-18(19(17)25)22(4,5)6)20(26)27-16-13-23(7,8)28-24(9,10)14-16/h11-12,16,25H,13-14H2,1-10H3.
What are the key properties of (2,2,6,6-tetramethylthian-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate?
(2,2,6,6-tetramethylthian-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate has a molecular weight of 406.63 g/mol, XLogP of 6.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethylthian-4-yl) 3,5-ditert-butyl-4-hydroxybenzoate is sourced from PubChem (CID 19983009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).