2,6-ditert-butyl-4-[difluoro-[4-(5-pentyl-1,3-dithian-2-yl)phenyl]methoxy]phenol

C30H42F2O2S2 — CID 121323760

IUPAC2,6-ditert-butyl-4-[difluoro-[4-(5-pentyl-1,3-dithian-2-yl)phenyl]methoxy]phenol
SMILESCCCCCC1CSC(c2ccc(C(F)(F)Oc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc2)SC1
InChIInChI=1S/C30H42F2O2S2/c1-8-9-10-11-20-18-35-27(36-19-20)21-12-14-22(15-13-21)30(31,32)34-23-16-24(28(2,3)4)26(33)25(17-23)29(5,6)7/h12-17,20,27,33H,8-11,18-19H2,1-7H3
InChIKeyOAAXUBYZWXIGBV-UHFFFAOYSA-N
MW536.79 g/mol
LogP9.79
Rot. Bonds8

About 2,6-ditert-butyl-4-[difluoro-[4-(5-pentyl-1,3-dithian-2-yl)phenyl]methoxy]phenol

2,6-ditert-butyl-4-[difluoro-[4-(5-pentyl-1,3-dithian-2-yl)phenyl]methoxy]phenol (PubChem CID 121323760) has the molecular formula C30H42F2O2S2 and a molecular weight of 536.79 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[difluoro-[4-(5-pentyl-1,3-dithian-2-yl)phenyl]methoxy]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[difluoro-[4-(5-pentyl-1,3-dithian-2-yl)phenyl]methoxy]phenol
PubChem CID121323760
Molecular FormulaC30H42F2O2S2
Molecular Weight536.79 g/mol
Exact Mass536.26
IUPAC Name2,6-ditert-butyl-4-[difluoro-[4-(5-pentyl-1,3-dithian-2-yl)phenyl]methoxy]phenol
SMILESCCCCCC1CSC(c2ccc(C(F)(F)Oc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc2)SC1
InChIInChI=1S/C30H42F2O2S2/c1-8-9-10-11-20-18-35-27(36-19-20)21-12-14-22(15-13-21)30(31,32)34-23-16-24(28(2,3)4)26(33)25(17-23)29(5,6)7/h12-17,20,27,33H,8-11,18-19H2,1-7H3
InChIKeyOAAXUBYZWXIGBV-UHFFFAOYSA-N
XLogP9.79
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.79
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-pentyl-1,3-dithian-2-yl)phenyl]methoxy]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[difluoro-[4-(5-pentyl-1,3-dithian-2-yl)phenyl]methoxy]phenol (CID 121323760) is 2,6-ditert-butyl-4-[difluoro-[4-(5-pentyl-1,3-dithian-2-yl)phenyl]methoxy]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[difluoro-[4-(5-pentyl-1,3-dithian-2-yl)phenyl]methoxy]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[difluoro-[4-(5-pentyl-1,3-dithian-2-yl)phenyl]methoxy]phenol is CCCCCC1CSC(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-pentyl-1,3-dithian-2-yl)phenyl]methoxy]phenol?
The InChIKey is OAAXUBYZWXIGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2O2S2/c1-8-9-10-11-20-18-35-27(36-19-20)21-12-14-22(15-13-21)30(31,32)34-23-16-24(28(2,3)4)26(33)25(17-23)29(5,6)7/h12-17,20,27,33H,8-11,18-19H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[difluoro-[4-(5-pentyl-1,3-dithian-2-yl)phenyl]methoxy]phenol?
2,6-ditert-butyl-4-[difluoro-[4-(5-pentyl-1,3-dithian-2-yl)phenyl]methoxy]phenol has a molecular weight of 536.79 g/mol, XLogP of 9.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[difluoro-[4-(5-pentyl-1,3-dithian-2-yl)phenyl]methoxy]phenol is sourced from PubChem (CID 121323760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).