2,6-ditert-butyl-4-[4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)phenyl]sulfanylphenyl]cyclohexan-1-ol

C40H62O2S — CID 174751808

IUPAC2,6-ditert-butyl-4-[4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)phenyl]sulfanylphenyl]cyclohexan-1-ol
SMILESCC(C)(C)C1CC(c2ccc(Sc3ccc(C4CC(C(C)(C)C)C(O)C(C(C)(C)C)C4)cc3)cc2)CC(C(C)(C)C)C1O
InChIInChI=1S/C40H62O2S/c1-37(2,3)31-21-27(22-32(35(31)41)38(4,5)6)25-13-17-29(18-14-25)43-30-19-15-26(16-20-30)28-23-33(39(7,8)9)36(42)34(24-28)40(10,11)12/h13-20,27-28,31-36,41-42H,21-24H2,1-12H3
InChIKeyLOLGWUDQTUQBHY-UHFFFAOYSA-N
MW607.00 g/mol
LogP10.96
Rot. Bonds4

About 2,6-ditert-butyl-4-[4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)phenyl]sulfanylphenyl]cyclohexan-1-ol

2,6-ditert-butyl-4-[4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)phenyl]sulfanylphenyl]cyclohexan-1-ol (PubChem CID 174751808) has the molecular formula C40H62O2S and a molecular weight of 607.00 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)phenyl]sulfanylphenyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)phenyl]sulfanylphenyl]cyclohexan-1-ol
PubChem CID174751808
Molecular FormulaC40H62O2S
Molecular Weight607.00 g/mol
Exact Mass606.45
IUPAC Name2,6-ditert-butyl-4-[4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)phenyl]sulfanylphenyl]cyclohexan-1-ol
SMILESCC(C)(C)C1CC(c2ccc(Sc3ccc(C4CC(C(C)(C)C)C(O)C(C(C)(C)C)C4)cc3)cc2)CC(C(C)(C)C)C1O
InChIInChI=1S/C40H62O2S/c1-37(2,3)31-21-27(22-32(35(31)41)38(4,5)6)25-13-17-29(18-14-25)43-30-19-15-26(16-20-30)28-23-33(39(7,8)9)36(42)34(24-28)40(10,11)12/h13-20,27-28,31-36,41-42H,21-24H2,1-12H3
InChIKeyLOLGWUDQTUQBHY-UHFFFAOYSA-N
XLogP10.96
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.00
LogP ≤ 510.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)phenyl]sulfanylphenyl]cyclohexan-1-ol?
The IUPAC name of 2,6-ditert-butyl-4-[4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)phenyl]sulfanylphenyl]cyclohexan-1-ol (CID 174751808) is 2,6-ditert-butyl-4-[4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)phenyl]sulfanylphenyl]cyclohexan-1-ol.
What is the SMILES notation for 2,6-ditert-butyl-4-[4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)phenyl]sulfanylphenyl]cyclohexan-1-ol?
The canonical SMILES for 2,6-ditert-butyl-4-[4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)phenyl]sulfanylphenyl]cyclohexan-1-ol is CC(C)(C)C1CC(c2ccc(Sc3ccc(C4CC(C(C)(C)C)C(O)C(C(C)(C)C)C4)cc3)cc2)CC(C(C)(C)C)C1O.
What is the InChIKey of 2,6-ditert-butyl-4-[4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)phenyl]sulfanylphenyl]cyclohexan-1-ol?
The InChIKey is LOLGWUDQTUQBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62O2S/c1-37(2,3)31-21-27(22-32(35(31)41)38(4,5)6)25-13-17-29(18-14-25)43-30-19-15-26(16-20-30)28-23-33(39(7,8)9)36(42)34(24-28)40(10,11)12/h13-20,27-28,31-36,41-42H,21-24H2,1-12H3.
What are the key properties of 2,6-ditert-butyl-4-[4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)phenyl]sulfanylphenyl]cyclohexan-1-ol?
2,6-ditert-butyl-4-[4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)phenyl]sulfanylphenyl]cyclohexan-1-ol has a molecular weight of 607.00 g/mol, XLogP of 10.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[4-[4-(3,5-ditert-butyl-4-hydroxycyclohexyl)phenyl]sulfanylphenyl]cyclohexan-1-ol is sourced from PubChem (CID 174751808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).