4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethylsulfanyl]-2,6-ditert-butylphenol

C23H29NO2S2 — CID 21474688

IUPAC4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethylsulfanyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(SCCSc2nc3ccccc3o2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H29NO2S2/c1-22(2,3)16-13-15(14-17(20(16)25)23(4,5)6)27-11-12-28-21-24-18-9-7-8-10-19(18)26-21/h7-10,13-14,25H,11-12H2,1-6H3
InChIKeyKXJYAHGTLJLKJE-UHFFFAOYSA-N
MW415.62 g/mol
LogP7.01
Rot. Bonds5

About 4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethylsulfanyl]-2,6-ditert-butylphenol

4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethylsulfanyl]-2,6-ditert-butylphenol (PubChem CID 21474688) has the molecular formula C23H29NO2S2 and a molecular weight of 415.62 g/mol. Its IUPAC name is 4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethylsulfanyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethylsulfanyl]-2,6-ditert-butylphenol
PubChem CID21474688
Molecular FormulaC23H29NO2S2
Molecular Weight415.62 g/mol
Exact Mass415.16
IUPAC Name4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethylsulfanyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(SCCSc2nc3ccccc3o2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H29NO2S2/c1-22(2,3)16-13-15(14-17(20(16)25)23(4,5)6)27-11-12-28-21-24-18-9-7-8-10-19(18)26-21/h7-10,13-14,25H,11-12H2,1-6H3
InChIKeyKXJYAHGTLJLKJE-UHFFFAOYSA-N
XLogP7.01
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethylsulfanyl]-2,6-ditert-butylphenol 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

2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole
CID 69292158
4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
CID 43510116
2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine
CID 53211552
3-(1,3-benzoxazol-2-ylsulfanyl)propanal
CID 54119103
2-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropan-1-amine
CID 104523422
6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one
CID 104623359
1-(1,3-benzoxazol-2-ylsulfanyl)-N,N-dimethylmethanamine
CID 119085238
2-(9-bromononylsulfanyl)-1,3-benzoxazole
CID 105343447
9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol
CID 105344726
3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine
CID 61386489
3-(aminomethyl)-6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-ol
CID 106811625
3-(1,3-benzoxazol-2-ylsulfanyl)-2-(methylamino)propan-1-ol
CID 64805790

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethylsulfanyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethylsulfanyl]-2,6-ditert-butylphenol (CID 21474688) is 4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethylsulfanyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethylsulfanyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethylsulfanyl]-2,6-ditert-butylphenol is CC(C)(C)c1cc(SCCSc2nc3ccccc3o2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethylsulfanyl]-2,6-ditert-butylphenol?
The InChIKey is KXJYAHGTLJLKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2S2/c1-22(2,3)16-13-15(14-17(20(16)25)23(4,5)6)27-11-12-28-21-24-18-9-7-8-10-19(18)26-21/h7-10,13-14,25H,11-12H2,1-6H3.
What are the key properties of 4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethylsulfanyl]-2,6-ditert-butylphenol?
4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethylsulfanyl]-2,6-ditert-butylphenol has a molecular weight of 415.62 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethylsulfanyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 21474688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).