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

C50H80O2S4 — CID 162770700

IUPAC2-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
SMILESCCCC1SC(CCC)C(CC2SC2CCCCCCCc2ccc(C(C)(C)C)c(O)c2)SC1CC1SC1CCCCCCCc1ccc(C(C)(C)C)c(O)c1
InChIInChI=1S/C50H80O2S4/c1-9-21-41-45(33-47-43(54-47)25-19-15-11-13-17-23-35-27-29-37(39(51)31-35)49(3,4)5)56-46(42(53-41)22-10-2)34-48-44(55-48)26-20-16-12-14-18-24-36-28-30-38(40(52)32-36)50(6,7)8/h27-32,41-48,51-52H,9-26,33-34H2,1-8H3
InChIKeyWEXXWNJWRGGZKM-UHFFFAOYSA-N
MW841.46 g/mol
LogP15.46
Rot. Bonds24

About 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

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 (PubChem CID 162770700) has the molecular formula C50H80O2S4 and a molecular weight of 841.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID162770700
Molecular FormulaC50H80O2S4
Molecular Weight841.46 g/mol
Exact Mass840.50
IUPAC Name2-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
SMILESCCCC1SC(CCC)C(CC2SC2CCCCCCCc2ccc(C(C)(C)C)c(O)c2)SC1CC1SC1CCCCCCCc1ccc(C(C)(C)C)c(O)c1
InChIInChI=1S/C50H80O2S4/c1-9-21-41-45(33-47-43(54-47)25-19-15-11-13-17-23-35-27-29-37(39(51)31-35)49(3,4)5)56-46(42(53-41)22-10-2)34-48-44(55-48)26-20-16-12-14-18-24-36-28-30-38(40(52)32-36)50(6,7)8/h27-32,41-48,51-52H,9-26,33-34H2,1-8H3
InChIKeyWEXXWNJWRGGZKM-UHFFFAOYSA-N
XLogP15.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.46
LogP ≤ 515.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-tert-butyl-5-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenol
CID 162770701
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
2-tert-butyl-4-pentylphenol
CID 19933254
2,4-ditert-butyl-5-[2-(4-tert-butyl-3-hydroxyphenyl)ethyl]phenol
CID 138634849
4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol
CID 22360099
2-(2-methylbutan-2-yl)-4-nonylphenol
CID 139606496
[3-[7-[3-[[3-(thiiran-2-ylmethyl)thiiran-2-yl]methyl]thiiran-2-yl]heptyl]phenyl] 2-ethylhexanoate
CID 162770706
[3-[7-(6-propyl-3,4,5,8,9,10-hexathiabicyclo[5.3.1]undecan-2-yl)heptyl]phenyl] propanoate
CID 148877462
2-iodo-5-pentadecylphenol
CID 11953466
CID 175900742
CID 175900742
2-ethyl-5-nonylphenol
CID 54394722
2-butyl-5-pentadecylphenol
CID 175271686

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC1SC(CCC)C(CC2SC2CCCCCCCc2ccc(C(C)(C)C)c(O)c2)SC1CC1SC1CCCCCCCc1ccc(C(C)(C)C)c(O)c1.
What is the InChIKey of 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?
The InChIKey is WEXXWNJWRGGZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H80O2S4/c1-9-21-41-45(33-47-43(54-47)25-19-15-11-13-17-23-35-27-29-37(39(51)31-35)49(3,4)5)56-46(42(53-41)22-10-2)34-48-44(55-48)26-20-16-12-14-18-24-36-28-30-38(40(52)32-36)50(6,7)8/h27-32,41-48,51-52H,9-26,33-34H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 841.46 g/mol, XLogP of 15.46, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162770700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).