S-(3,5-ditert-butyl-4-hydroxyphenyl) 3,5-ditert-butyl-4-hydroxybenzenecarbothioate

C29H42O3S — CID 57066094

IUPACS-(3,5-ditert-butyl-4-hydroxyphenyl) 3,5-ditert-butyl-4-hydroxybenzenecarbothioate
SMILESCC(C)(C)c1cc(SC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C29H42O3S/c1-26(2,3)19-13-17(14-20(23(19)30)27(4,5)6)25(32)33-18-15-21(28(7,8)9)24(31)22(16-18)29(10,11)12/h13-16,30-31H,1-12H3
InChIKeyGDUCZRXKKPGHRE-UHFFFAOYSA-N
MW470.72 g/mol
LogP8.22
Rot. Bonds2

About S-(3,5-ditert-butyl-4-hydroxyphenyl) 3,5-ditert-butyl-4-hydroxybenzenecarbothioate

S-(3,5-ditert-butyl-4-hydroxyphenyl) 3,5-ditert-butyl-4-hydroxybenzenecarbothioate (PubChem CID 57066094) has the molecular formula C29H42O3S and a molecular weight of 470.72 g/mol. Its IUPAC name is S-(3,5-ditert-butyl-4-hydroxyphenyl) 3,5-ditert-butyl-4-hydroxybenzenecarbothioate.

Molecular Properties

Compound NameS-(3,5-ditert-butyl-4-hydroxyphenyl) 3,5-ditert-butyl-4-hydroxybenzenecarbothioate
PubChem CID57066094
Molecular FormulaC29H42O3S
Molecular Weight470.72 g/mol
Exact Mass470.29
IUPAC NameS-(3,5-ditert-butyl-4-hydroxyphenyl) 3,5-ditert-butyl-4-hydroxybenzenecarbothioate
SMILESCC(C)(C)c1cc(SC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C29H42O3S/c1-26(2,3)19-13-17(14-20(23(19)30)27(4,5)6)25(32)33-18-15-21(28(7,8)9)24(31)22(16-18)29(10,11)12/h13-16,30-31H,1-12H3
InChIKeyGDUCZRXKKPGHRE-UHFFFAOYSA-N
XLogP8.22
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.72
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcarbonyldisulfanyl]ethyldisulfanyl]methanone
CID 18959052
CID 153384878
CID 153384878
lithium 3,5-ditert-butyl-4-hydroxybenzoate
CID 139788661
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropanoic acid
CID 21449471
4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl]phosphanylsulfanyl-2,6-ditert-butylphenol
CID 88686574
CID 101108698
CID 101108698
(3,5-ditert-butyl-4-hydroxyphenyl)-(2,4,6-trimethylphenyl)methanone
CID 25142145
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)hexasulfanyl]phenol
CID 15852116
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)pentasulfanyl]phenol
CID 11114490
2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 14210977
2,6-ditert-butyl-4-(1-hydroxyethenyl)phenol
CID 143396007

Frequently Asked Questions

What is the IUPAC name of S-(3,5-ditert-butyl-4-hydroxyphenyl) 3,5-ditert-butyl-4-hydroxybenzenecarbothioate?
The IUPAC name of S-(3,5-ditert-butyl-4-hydroxyphenyl) 3,5-ditert-butyl-4-hydroxybenzenecarbothioate (CID 57066094) is S-(3,5-ditert-butyl-4-hydroxyphenyl) 3,5-ditert-butyl-4-hydroxybenzenecarbothioate.
What is the SMILES notation for S-(3,5-ditert-butyl-4-hydroxyphenyl) 3,5-ditert-butyl-4-hydroxybenzenecarbothioate?
The canonical SMILES for S-(3,5-ditert-butyl-4-hydroxyphenyl) 3,5-ditert-butyl-4-hydroxybenzenecarbothioate is CC(C)(C)c1cc(SC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of S-(3,5-ditert-butyl-4-hydroxyphenyl) 3,5-ditert-butyl-4-hydroxybenzenecarbothioate?
The InChIKey is GDUCZRXKKPGHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O3S/c1-26(2,3)19-13-17(14-20(23(19)30)27(4,5)6)25(32)33-18-15-21(28(7,8)9)24(31)22(16-18)29(10,11)12/h13-16,30-31H,1-12H3.
What are the key properties of S-(3,5-ditert-butyl-4-hydroxyphenyl) 3,5-ditert-butyl-4-hydroxybenzenecarbothioate?
S-(3,5-ditert-butyl-4-hydroxyphenyl) 3,5-ditert-butyl-4-hydroxybenzenecarbothioate has a molecular weight of 470.72 g/mol, XLogP of 8.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3,5-ditert-butyl-4-hydroxyphenyl) 3,5-ditert-butyl-4-hydroxybenzenecarbothioate is sourced from PubChem (CID 57066094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).