2-tert-butyl-5-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenol

C25H38OS3 — CID 162770701

IUPAC2-tert-butyl-5-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenol
SMILESCC(C)(C)c1ccc(CCCCCCCC2SC2CC2SC2CC2CS2)cc1O
InChIInChI=1S/C25H38OS3/c1-25(2,3)19-12-11-17(13-20(19)26)9-7-5-4-6-8-10-21-23(28-21)15-24-22(29-24)14-18-16-27-18/h11-13,18,21-24,26H,4-10,14-16H2,1-3H3
InChIKeyBUJDXOFZTXDQMJ-UHFFFAOYSA-N
MW450.78 g/mol
LogP7.44
Rot. Bonds12

About 2-tert-butyl-5-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenol

2-tert-butyl-5-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenol (PubChem CID 162770701) has the molecular formula C25H38OS3 and a molecular weight of 450.78 g/mol. Its IUPAC name is 2-tert-butyl-5-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenol.

Molecular Properties

Compound Name2-tert-butyl-5-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenol
PubChem CID162770701
Molecular FormulaC25H38OS3
Molecular Weight450.78 g/mol
Exact Mass450.21
IUPAC Name2-tert-butyl-5-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenol
SMILESCC(C)(C)c1ccc(CCCCCCCC2SC2CC2SC2CC2CS2)cc1O
InChIInChI=1S/C25H38OS3/c1-25(2,3)19-12-11-17(13-20(19)26)9-7-5-4-6-8-10-21-23(28-21)15-24-22(29-24)14-18-16-27-18/h11-13,18,21-24,26H,4-10,14-16H2,1-3H3
InChIKeyBUJDXOFZTXDQMJ-UHFFFAOYSA-N
XLogP7.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.78
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-5-[7-[3-[[6-[[3-[7-(4-tert-butyl-3-hydroxyphenyl)heptyl]thiiran-2-yl]methyl]-3,5-dipropyl-1,4-dithian-2-yl]methyl]thiiran-2-yl]heptyl]phenol
CID 162770700
2-tert-butyl-5-[7-[7-[7-(4-tert-butyl-3-hydroxyphenyl)heptyl]-6-(2-methylhexyl)-4-[[2-(thiiran-2-ylmethyl)cyclopropyl]methyl]-1,2,5-trithiepan-3-yl]heptyl]phenol
CID 170271511
[3-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenyl] 2-ethylhexanoate
CID 162770706
2,4-ditert-butyl-5-[2-(4-tert-butyl-3-hydroxyphenyl)ethyl]phenol
CID 138634849
2-tert-butyl-4-pentylphenol
CID 19933254
2-tert-butyl-4-(3-methylsulfanylpropyl)phenol
CID 130368676
4-[4-(tert-butylamino)butyl]benzene-1,2-diol;hydrobromide
CID 71379239
4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol
CID 22360099
4-(10-phenyldecyl)benzene-1,2-diol
CID 14057488
2-[2-[2-hydroxy-4-(oxiran-2-ylmethyl)phenyl]propan-2-yl]-5-(oxiran-2-ylmethyl)phenol
CID 54210540
2-(2-methylbutan-2-yl)-4-nonylphenol
CID 139606496
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid
CID 19087131

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenol?
The IUPAC name of 2-tert-butyl-5-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenol (CID 162770701) is 2-tert-butyl-5-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenol.
What is the SMILES notation for 2-tert-butyl-5-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenol?
The canonical SMILES for 2-tert-butyl-5-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenol is CC(C)(C)c1ccc(CCCCCCCC2SC2CC2SC2CC2CS2)cc1O.
What is the InChIKey of 2-tert-butyl-5-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenol?
The InChIKey is BUJDXOFZTXDQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38OS3/c1-25(2,3)19-12-11-17(13-20(19)26)9-7-5-4-6-8-10-21-23(28-21)15-24-22(29-24)14-18-16-27-18/h11-13,18,21-24,26H,4-10,14-16H2,1-3H3.
What are the key properties of 2-tert-butyl-5-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenol?
2-tert-butyl-5-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenol has a molecular weight of 450.78 g/mol, XLogP of 7.44, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenol is sourced from PubChem (CID 162770701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).