1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[3-(1,4-dithian-2-ylmethylsulfanyl)-2-hydroxypropoxy]phenyl]phenoxy]-3-(1,4-dithian-2-ylmethylsulfanyl)propan-2-ol

C44H70O4S6 — CID 91115418

IUPAC1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[3-(1,4-dithian-2-ylmethylsulfanyl)-2-hydroxypropoxy]phenyl]phenoxy]-3-(1,4-dithian-2-ylmethylsulfanyl)propan-2-ol
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)c(OCC(O)CSCC3CSCCS3)c(C(C)(C)C)c2)cc(C(C)(C)C)c1OCC(O)CSCC1CSCCS1
InChIInChI=1S/C44H70O4S6/c1-41(2,3)35-17-29(18-36(42(4,5)6)39(35)47-21-31(45)23-51-27-33-25-49-13-15-53-33)30-19-37(43(7,8)9)40(38(20-30)44(10,11)12)48-22-32(46)24-52-28-34-26-50-14-16-54-34/h17-20,31-34,45-46H,13-16,21-28H2,1-12H3
InChIKeyHASCPYNVMCBIFI-UHFFFAOYSA-N
MW855.44 g/mol
LogP11.19
Rot. Bonds15

About 1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[3-(1,4-dithian-2-ylmethylsulfanyl)-2-hydroxypropoxy]phenyl]phenoxy]-3-(1,4-dithian-2-ylmethylsulfanyl)propan-2-ol

1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[3-(1,4-dithian-2-ylmethylsulfanyl)-2-hydroxypropoxy]phenyl]phenoxy]-3-(1,4-dithian-2-ylmethylsulfanyl)propan-2-ol (PubChem CID 91115418) has the molecular formula C44H70O4S6 and a molecular weight of 855.44 g/mol. Its IUPAC name is 1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[3-(1,4-dithian-2-ylmethylsulfanyl)-2-hydroxypropoxy]phenyl]phenoxy]-3-(1,4-dithian-2-ylmethylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[3-(1,4-dithian-2-ylmethylsulfanyl)-2-hydroxypropoxy]phenyl]phenoxy]-3-(1,4-dithian-2-ylmethylsulfanyl)propan-2-ol
PubChem CID91115418
Molecular FormulaC44H70O4S6
Molecular Weight855.44 g/mol
Exact Mass854.36
IUPAC Name1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[3-(1,4-dithian-2-ylmethylsulfanyl)-2-hydroxypropoxy]phenyl]phenoxy]-3-(1,4-dithian-2-ylmethylsulfanyl)propan-2-ol
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)c(OCC(O)CSCC3CSCCS3)c(C(C)(C)C)c2)cc(C(C)(C)C)c1OCC(O)CSCC1CSCCS1
InChIInChI=1S/C44H70O4S6/c1-41(2,3)35-17-29(18-36(42(4,5)6)39(35)47-21-31(45)23-51-27-33-25-49-13-15-53-33)30-19-37(43(7,8)9)40(38(20-30)44(10,11)12)48-22-32(46)24-52-28-34-26-50-14-16-54-34/h17-20,31-34,45-46H,13-16,21-28H2,1-12H3
InChIKeyHASCPYNVMCBIFI-UHFFFAOYSA-N
XLogP11.19
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.44
LogP ≤ 511.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[3-(1,4-dithian-2-ylmethylsulfanyl)-2-hydroxypropoxy]phenyl]phenoxy]-3-(1,4-dithian-2-ylmethylsulfanyl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[3-(1,4-dithian-2-ylmethylsulfanyl)-2-hydroxypropoxy]phenyl]phenoxy]-3-(1,4-dithian-2-ylmethylsulfanyl)propan-2-ol?
The IUPAC name of 1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[3-(1,4-dithian-2-ylmethylsulfanyl)-2-hydroxypropoxy]phenyl]phenoxy]-3-(1,4-dithian-2-ylmethylsulfanyl)propan-2-ol (CID 91115418) is 1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[3-(1,4-dithian-2-ylmethylsulfanyl)-2-hydroxypropoxy]phenyl]phenoxy]-3-(1,4-dithian-2-ylmethylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[3-(1,4-dithian-2-ylmethylsulfanyl)-2-hydroxypropoxy]phenyl]phenoxy]-3-(1,4-dithian-2-ylmethylsulfanyl)propan-2-ol?
The canonical SMILES for 1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[3-(1,4-dithian-2-ylmethylsulfanyl)-2-hydroxypropoxy]phenyl]phenoxy]-3-(1,4-dithian-2-ylmethylsulfanyl)propan-2-ol is CC(C)(C)c1cc(-c2cc(C(C)(C)C)c(OCC(O)CSCC3CSCCS3)c(C(C)(C)C)c2)cc(C(C)(C)C)c1OCC(O)CSCC1CSCCS1.
What is the InChIKey of 1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[3-(1,4-dithian-2-ylmethylsulfanyl)-2-hydroxypropoxy]phenyl]phenoxy]-3-(1,4-dithian-2-ylmethylsulfanyl)propan-2-ol?
The InChIKey is HASCPYNVMCBIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70O4S6/c1-41(2,3)35-17-29(18-36(42(4,5)6)39(35)47-21-31(45)23-51-27-33-25-49-13-15-53-33)30-19-37(43(7,8)9)40(38(20-30)44(10,11)12)48-22-32(46)24-52-28-34-26-50-14-16-54-34/h17-20,31-34,45-46H,13-16,21-28H2,1-12H3.
What are the key properties of 1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[3-(1,4-dithian-2-ylmethylsulfanyl)-2-hydroxypropoxy]phenyl]phenoxy]-3-(1,4-dithian-2-ylmethylsulfanyl)propan-2-ol?
1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[3-(1,4-dithian-2-ylmethylsulfanyl)-2-hydroxypropoxy]phenyl]phenoxy]-3-(1,4-dithian-2-ylmethylsulfanyl)propan-2-ol has a molecular weight of 855.44 g/mol, XLogP of 11.19, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[3-(1,4-dithian-2-ylmethylsulfanyl)-2-hydroxypropoxy]phenyl]phenoxy]-3-(1,4-dithian-2-ylmethylsulfanyl)propan-2-ol is sourced from PubChem (CID 91115418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).