2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-propoxyphenyl)disulfanyl]-4-propoxyphenol

C26H38O4S2 — CID 21499216

IUPAC2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-propoxyphenyl)disulfanyl]-4-propoxyphenol
SMILESCCCOc1cc(SSc2cc(OCCC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H38O4S2/c1-9-11-29-17-13-19(25(3,4)5)23(27)21(15-17)31-32-22-16-18(30-12-10-2)14-20(24(22)28)26(6,7)8/h13-16,27-28H,9-12H2,1-8H3
InChIKeyRSXFMSXZVYOVCJ-UHFFFAOYSA-N
MW478.72 g/mol
LogP8.07
Rot. Bonds9

About 2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-propoxyphenyl)disulfanyl]-4-propoxyphenol

2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-propoxyphenyl)disulfanyl]-4-propoxyphenol (PubChem CID 21499216) has the molecular formula C26H38O4S2 and a molecular weight of 478.72 g/mol. Its IUPAC name is 2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-propoxyphenyl)disulfanyl]-4-propoxyphenol.

Molecular Properties

Compound Name2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-propoxyphenyl)disulfanyl]-4-propoxyphenol
PubChem CID21499216
Molecular FormulaC26H38O4S2
Molecular Weight478.72 g/mol
Exact Mass478.22
IUPAC Name2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-propoxyphenyl)disulfanyl]-4-propoxyphenol
SMILESCCCOc1cc(SSc2cc(OCCC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H38O4S2/c1-9-11-29-17-13-19(25(3,4)5)23(27)21(15-17)31-32-22-16-18(30-12-10-2)14-20(24(22)28)26(6,7)8/h13-16,27-28H,9-12H2,1-8H3
InChIKeyRSXFMSXZVYOVCJ-UHFFFAOYSA-N
XLogP8.07
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-4-decoxyphenol
CID 18417198
2,6-ditert-butyl-4-(2-hydroxyethoxy)phenol
CID 22769816
2,6-ditert-butyl-4-ethoxyphenol;ethane
CID 143041042
4-(3,5-ditert-butyl-4-hydroxyphenoxy)butanenitrile
CID 15027734
5,11,17-tritert-butyl-23-propoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
CID 102278918
2,6-ditert-butyl-4-(3,7-dimethyloctoxy)phenol
CID 15486872
2-tert-butyl-4-tetradecoxyphenol
CID 19014137
1-tert-butyl-4-propoxy-2-(trifluoromethyl)benzene
CID 20605028
2-tert-butyl-4,6-bis(octylsulfanyl)phenol
CID 123478115
1-tert-butyl-2-methyl-4-propoxybenzene
CID 170076191
4-(3-tert-butyl-4-hydroxy-5-methylphenoxy)butanoic acid
CID 139839087
2-tert-butyl-4-(2-hydroxyethoxy)phenol
CID 18353567

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-propoxyphenyl)disulfanyl]-4-propoxyphenol?
The IUPAC name of 2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-propoxyphenyl)disulfanyl]-4-propoxyphenol (CID 21499216) is 2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-propoxyphenyl)disulfanyl]-4-propoxyphenol.
What is the SMILES notation for 2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-propoxyphenyl)disulfanyl]-4-propoxyphenol?
The canonical SMILES for 2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-propoxyphenyl)disulfanyl]-4-propoxyphenol is CCCOc1cc(SSc2cc(OCCC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-propoxyphenyl)disulfanyl]-4-propoxyphenol?
The InChIKey is RSXFMSXZVYOVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4S2/c1-9-11-29-17-13-19(25(3,4)5)23(27)21(15-17)31-32-22-16-18(30-12-10-2)14-20(24(22)28)26(6,7)8/h13-16,27-28H,9-12H2,1-8H3.
What are the key properties of 2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-propoxyphenyl)disulfanyl]-4-propoxyphenol?
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-propoxyphenyl)disulfanyl]-4-propoxyphenol has a molecular weight of 478.72 g/mol, XLogP of 8.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-propoxyphenyl)disulfanyl]-4-propoxyphenol is sourced from PubChem (CID 21499216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).