2,6-ditert-butyl-4-[difluoro-[4-(5-pentylthian-2-yl)phenyl]methoxy]phenol

C31H44F2O2S — CID 121323752

IUPAC2,6-ditert-butyl-4-[difluoro-[4-(5-pentylthian-2-yl)phenyl]methoxy]phenol
SMILESCCCCCC1CCC(c2ccc(C(F)(F)Oc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc2)SC1
InChIInChI=1S/C31H44F2O2S/c1-8-9-10-11-21-12-17-27(36-20-21)22-13-15-23(16-14-22)31(32,33)35-24-18-25(29(2,3)4)28(34)26(19-24)30(5,6)7/h13-16,18-19,21,27,34H,8-12,17,20H2,1-7H3
InChIKeyXKRTWCYXPVSDBI-UHFFFAOYSA-N
MW518.75 g/mol
LogP9.88
Rot. Bonds8

About 2,6-ditert-butyl-4-[difluoro-[4-(5-pentylthian-2-yl)phenyl]methoxy]phenol

2,6-ditert-butyl-4-[difluoro-[4-(5-pentylthian-2-yl)phenyl]methoxy]phenol (PubChem CID 121323752) has the molecular formula C31H44F2O2S and a molecular weight of 518.75 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[difluoro-[4-(5-pentylthian-2-yl)phenyl]methoxy]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[difluoro-[4-(5-pentylthian-2-yl)phenyl]methoxy]phenol
PubChem CID121323752
Molecular FormulaC31H44F2O2S
Molecular Weight518.75 g/mol
Exact Mass518.30
IUPAC Name2,6-ditert-butyl-4-[difluoro-[4-(5-pentylthian-2-yl)phenyl]methoxy]phenol
SMILESCCCCCC1CCC(c2ccc(C(F)(F)Oc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc2)SC1
InChIInChI=1S/C31H44F2O2S/c1-8-9-10-11-21-12-17-27(36-20-21)22-13-15-23(16-14-22)31(32,33)35-24-18-25(29(2,3)4)28(34)26(19-24)30(5,6)7/h13-16,18-19,21,27,34H,8-12,17,20H2,1-7H3
InChIKeyXKRTWCYXPVSDBI-UHFFFAOYSA-N
XLogP9.88
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.75
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[difluoro-[4-(5-pentylthian-2-yl)phenyl]methoxy]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[difluoro-[4-(5-pentylthian-2-yl)phenyl]methoxy]phenol (CID 121323752) is 2,6-ditert-butyl-4-[difluoro-[4-(5-pentylthian-2-yl)phenyl]methoxy]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[difluoro-[4-(5-pentylthian-2-yl)phenyl]methoxy]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[difluoro-[4-(5-pentylthian-2-yl)phenyl]methoxy]phenol is CCCCCC1CCC(c2ccc(C(F)(F)Oc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc2)SC1.
What is the InChIKey of 2,6-ditert-butyl-4-[difluoro-[4-(5-pentylthian-2-yl)phenyl]methoxy]phenol?
The InChIKey is XKRTWCYXPVSDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44F2O2S/c1-8-9-10-11-21-12-17-27(36-20-21)22-13-15-23(16-14-22)31(32,33)35-24-18-25(29(2,3)4)28(34)26(19-24)30(5,6)7/h13-16,18-19,21,27,34H,8-12,17,20H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[difluoro-[4-(5-pentylthian-2-yl)phenyl]methoxy]phenol?
2,6-ditert-butyl-4-[difluoro-[4-(5-pentylthian-2-yl)phenyl]methoxy]phenol has a molecular weight of 518.75 g/mol, XLogP of 9.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[difluoro-[4-(5-pentylthian-2-yl)phenyl]methoxy]phenol is sourced from PubChem (CID 121323752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).