1-phenylethyl 3,5-ditert-butyl-4-hydroxy-2,6-bis(sulfanyl)benzoate

C23H30O3S2 — CID 88806443

IUPAC1-phenylethyl 3,5-ditert-butyl-4-hydroxy-2,6-bis(sulfanyl)benzoate
SMILESCC(OC(=O)c1c(S)c(C(C)(C)C)c(O)c(C(C)(C)C)c1S)c1ccccc1
InChIInChI=1S/C23H30O3S2/c1-13(14-11-9-8-10-12-14)26-21(25)15-19(27)16(22(2,3)4)18(24)17(20(15)28)23(5,6)7/h8-13,24,27-28H,1-7H3
InChIKeyBAYRKKBQAZJPFH-UHFFFAOYSA-N
MW418.62 g/mol
LogP6.48
Rot. Bonds3

About 1-phenylethyl 3,5-ditert-butyl-4-hydroxy-2,6-bis(sulfanyl)benzoate

1-phenylethyl 3,5-ditert-butyl-4-hydroxy-2,6-bis(sulfanyl)benzoate (PubChem CID 88806443) has the molecular formula C23H30O3S2 and a molecular weight of 418.62 g/mol. Its IUPAC name is 1-phenylethyl 3,5-ditert-butyl-4-hydroxy-2,6-bis(sulfanyl)benzoate.

Molecular Properties

Compound Name1-phenylethyl 3,5-ditert-butyl-4-hydroxy-2,6-bis(sulfanyl)benzoate
PubChem CID88806443
Molecular FormulaC23H30O3S2
Molecular Weight418.62 g/mol
Exact Mass418.16
IUPAC Name1-phenylethyl 3,5-ditert-butyl-4-hydroxy-2,6-bis(sulfanyl)benzoate
SMILESCC(OC(=O)c1c(S)c(C(C)(C)C)c(O)c(C(C)(C)C)c1S)c1ccccc1
InChIInChI=1S/C23H30O3S2/c1-13(14-11-9-8-10-12-14)26-21(25)15-19(27)16(22(2,3)4)18(24)17(20(15)28)23(5,6)7/h8-13,24,27-28H,1-7H3
InChIKeyBAYRKKBQAZJPFH-UHFFFAOYSA-N
XLogP6.48
TPSA46.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-phenylethyl 3,5-ditert-butyl-4-hydroxy-2,6-bis(sulfanyl)benzoate 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-phenylethyl benzoate
CID 174857426
1-phenylethyl 2-tert-butyl-3-(trifluoromethyl)benzoate
CID 118040126
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
CID 139796001
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate
CID 67736899
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
1-phenylethyl 4-[[4-(1-phenylethoxycarbonyl)phenyl]diazenyl]benzoate
CID 101338336
1-phenylethyl 4-(methylamino)benzoate
CID 104625559
1-phenylethyl 2-methyl-1H-indole-3-carboxylate
CID 142169853
1-chloroethyl 1-phenylethyl carbonate
CID 119090813
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
2,2-dimethylpropyl 1-phenylethyl carbonate
CID 162779027

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 3,5-ditert-butyl-4-hydroxy-2,6-bis(sulfanyl)benzoate?
The IUPAC name of 1-phenylethyl 3,5-ditert-butyl-4-hydroxy-2,6-bis(sulfanyl)benzoate (CID 88806443) is 1-phenylethyl 3,5-ditert-butyl-4-hydroxy-2,6-bis(sulfanyl)benzoate.
What is the SMILES notation for 1-phenylethyl 3,5-ditert-butyl-4-hydroxy-2,6-bis(sulfanyl)benzoate?
The canonical SMILES for 1-phenylethyl 3,5-ditert-butyl-4-hydroxy-2,6-bis(sulfanyl)benzoate is CC(OC(=O)c1c(S)c(C(C)(C)C)c(O)c(C(C)(C)C)c1S)c1ccccc1.
What is the InChIKey of 1-phenylethyl 3,5-ditert-butyl-4-hydroxy-2,6-bis(sulfanyl)benzoate?
The InChIKey is BAYRKKBQAZJPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3S2/c1-13(14-11-9-8-10-12-14)26-21(25)15-19(27)16(22(2,3)4)18(24)17(20(15)28)23(5,6)7/h8-13,24,27-28H,1-7H3.
What are the key properties of 1-phenylethyl 3,5-ditert-butyl-4-hydroxy-2,6-bis(sulfanyl)benzoate?
1-phenylethyl 3,5-ditert-butyl-4-hydroxy-2,6-bis(sulfanyl)benzoate has a molecular weight of 418.62 g/mol, XLogP of 6.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 3,5-ditert-butyl-4-hydroxy-2,6-bis(sulfanyl)benzoate is sourced from PubChem (CID 88806443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).