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

C31H50F2O2S — CID 121323737

IUPAC2,6-ditert-butyl-4-[difluoro-[4-(5-pentylthian-2-yl)cyclohexyl]methoxy]phenol
SMILESCCCCCC1CCC(C2CCC(C(F)(F)Oc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)SC1
InChIInChI=1S/C31H50F2O2S/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/h18-19,21-23,27,34H,8-17,20H2,1-7H3
InChIKeyATKORZGCPVDPBT-UHFFFAOYSA-N
MW524.80 g/mol
LogP9.86
Rot. Bonds8

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

2,6-ditert-butyl-4-[difluoro-[4-(5-pentylthian-2-yl)cyclohexyl]methoxy]phenol (PubChem CID 121323737) has the molecular formula C31H50F2O2S and a molecular weight of 524.80 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[difluoro-[4-(5-pentylthian-2-yl)cyclohexyl]methoxy]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[difluoro-[4-(5-pentylthian-2-yl)cyclohexyl]methoxy]phenol
PubChem CID121323737
Molecular FormulaC31H50F2O2S
Molecular Weight524.80 g/mol
Exact Mass524.35
IUPAC Name2,6-ditert-butyl-4-[difluoro-[4-(5-pentylthian-2-yl)cyclohexyl]methoxy]phenol
SMILESCCCCCC1CCC(C2CCC(C(F)(F)Oc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)SC1
InChIInChI=1S/C31H50F2O2S/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/h18-19,21-23,27,34H,8-17,20H2,1-7H3
InChIKeyATKORZGCPVDPBT-UHFFFAOYSA-N
XLogP9.86
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.80
LogP ≤ 59.86
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)cyclohexyl]methoxy]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[difluoro-[4-(5-pentylthian-2-yl)cyclohexyl]methoxy]phenol (CID 121323737) is 2,6-ditert-butyl-4-[difluoro-[4-(5-pentylthian-2-yl)cyclohexyl]methoxy]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[difluoro-[4-(5-pentylthian-2-yl)cyclohexyl]methoxy]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[difluoro-[4-(5-pentylthian-2-yl)cyclohexyl]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)cyclohexyl]methoxy]phenol?
The InChIKey is ATKORZGCPVDPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50F2O2S/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/h18-19,21-23,27,34H,8-17,20H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[difluoro-[4-(5-pentylthian-2-yl)cyclohexyl]methoxy]phenol?
2,6-ditert-butyl-4-[difluoro-[4-(5-pentylthian-2-yl)cyclohexyl]methoxy]phenol has a molecular weight of 524.80 g/mol, XLogP of 9.86, 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)cyclohexyl]methoxy]phenol is sourced from PubChem (CID 121323737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).