2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalate

C34H40O6S2-2 — CID 22019962

IUPAC2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalate
SMILESCc1cc(C(C)(C)C)c(O)c(C)c1CSc1c(C(=O)[O-])ccc(C(=O)[O-])c1SCc1c(C)cc(C(C)(C)C)c(O)c1C
InChIInChI=1S/C34H42O6S2/c1-17-13-25(33(5,6)7)27(35)19(3)23(17)15-41-29-21(31(37)38)11-12-22(32(39)40)30(29)42-16-24-18(2)14-26(34(8,9)10)28(36)20(24)4/h11-14,35-36H,15-16H2,1-10H3,(H,37,38)(H,39,40)/p-2
InChIKeyAKHUPODAMHBOMG-UHFFFAOYSA-L
MW608.82 g/mol
LogP6.24
Rot. Bonds8

About 2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalate

2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalate (PubChem CID 22019962) has the molecular formula C34H40O6S2-2 and a molecular weight of 608.82 g/mol. Its IUPAC name is 2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalate.

Molecular Properties

Compound Name2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalate
PubChem CID22019962
Molecular FormulaC34H40O6S2-2
Molecular Weight608.82 g/mol
Exact Mass608.23
IUPAC Name2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalate
SMILESCc1cc(C(C)(C)C)c(O)c(C)c1CSc1c(C(=O)[O-])ccc(C(=O)[O-])c1SCc1c(C)cc(C(C)(C)C)c(O)c1C
InChIInChI=1S/C34H42O6S2/c1-17-13-25(33(5,6)7)27(35)19(3)23(17)15-41-29-21(31(37)38)11-12-22(32(39)40)30(29)42-16-24-18(2)14-26(34(8,9)10)28(36)20(24)4/h11-14,35-36H,15-16H2,1-10H3,(H,37,38)(H,39,40)/p-2
InChIKeyAKHUPODAMHBOMG-UHFFFAOYSA-L
XLogP6.24
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.82
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalic acid
CID 22019963
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylphosphonic acid
CID 21311773
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetate
CID 140981053
6-tert-butyl-2,4-dimethyl-3-(methylaminomethyl)phenol
CID 20574810
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl prop-2-enoate
CID 87674827
ethyl 2-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]prop-2-enoate
CID 141186251
3-[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoic acid
CID 150886598
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl dodecanoate
CID 86734281
3-[bis(2,4-ditert-butylphenoxy)phosphorylmethyl]-6-tert-butyl-2,4-dimethylphenol
CID 88793892
3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid
CID 154014380
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecoxyphosphinic acid
CID 174952166
bis(2,2,6,6-tetramethylpiperidin-4-yl) 2,2-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]propanedioate
CID 23342538

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalate?
The IUPAC name of 2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalate (CID 22019962) is 2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalate.
What is the SMILES notation for 2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalate?
The canonical SMILES for 2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalate is Cc1cc(C(C)(C)C)c(O)c(C)c1CSc1c(C(=O)[O-])ccc(C(=O)[O-])c1SCc1c(C)cc(C(C)(C)C)c(O)c1C.
What is the InChIKey of 2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalate?
The InChIKey is AKHUPODAMHBOMG-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H42O6S2/c1-17-13-25(33(5,6)7)27(35)19(3)23(17)15-41-29-21(31(37)38)11-12-22(32(39)40)30(29)42-16-24-18(2)14-26(34(8,9)10)28(36)20(24)4/h11-14,35-36H,15-16H2,1-10H3,(H,37,38)(H,39,40)/p-2.
What are the key properties of 2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalate?
2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalate has a molecular weight of 608.82 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalate is sourced from PubChem (CID 22019962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).