4-tert-butyl-2-(1-methylcyclohexyl)-6-[[(1R,2R)-2-sulfanylcyclooctyl]sulfanylmethyl]phenol

C26H42OS2 — CID 150816827

IUPAC4-tert-butyl-2-(1-methylcyclohexyl)-6-[[(1R,2R)-2-sulfanylcyclooctyl]sulfanylmethyl]phenol
SMILESCC(C)(C)c1cc(CS[C@@H]2CCCCCC[C@H]2S)c(O)c(C2(C)CCCCC2)c1
InChIInChI=1S/C26H42OS2/c1-25(2,3)20-16-19(18-29-23-13-9-6-5-8-12-22(23)28)24(27)21(17-20)26(4)14-10-7-11-15-26/h16-17,22-23,27-28H,5-15,18H2,1-4H3/t22-,23-/m1/s1
InChIKeyKJBDDUZGDSMULR-DHIUTWEWSA-N
MW434.76 g/mol
LogP8.17
Rot. Bonds4

About 4-tert-butyl-2-(1-methylcyclohexyl)-6-[[(1R,2R)-2-sulfanylcyclooctyl]sulfanylmethyl]phenol

4-tert-butyl-2-(1-methylcyclohexyl)-6-[[(1R,2R)-2-sulfanylcyclooctyl]sulfanylmethyl]phenol (PubChem CID 150816827) has the molecular formula C26H42OS2 and a molecular weight of 434.76 g/mol. Its IUPAC name is 4-tert-butyl-2-(1-methylcyclohexyl)-6-[[(1R,2R)-2-sulfanylcyclooctyl]sulfanylmethyl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-(1-methylcyclohexyl)-6-[[(1R,2R)-2-sulfanylcyclooctyl]sulfanylmethyl]phenol
PubChem CID150816827
Molecular FormulaC26H42OS2
Molecular Weight434.76 g/mol
Exact Mass434.27
IUPAC Name4-tert-butyl-2-(1-methylcyclohexyl)-6-[[(1R,2R)-2-sulfanylcyclooctyl]sulfanylmethyl]phenol
SMILESCC(C)(C)c1cc(CS[C@@H]2CCCCCC[C@H]2S)c(O)c(C2(C)CCCCC2)c1
InChIInChI=1S/C26H42OS2/c1-25(2,3)20-16-19(18-29-23-13-9-6-5-8-12-22(23)28)24(27)21(17-20)26(4)14-10-7-11-15-26/h16-17,22-23,27-28H,5-15,18H2,1-4H3/t22-,23-/m1/s1
InChIKeyKJBDDUZGDSMULR-DHIUTWEWSA-N
XLogP8.17
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.76
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(1-methylcyclohexyl)-6-[[(1R,2R)-2-sulfanylcyclooctyl]sulfanylmethyl]phenol?
The IUPAC name of 4-tert-butyl-2-(1-methylcyclohexyl)-6-[[(1R,2R)-2-sulfanylcyclooctyl]sulfanylmethyl]phenol (CID 150816827) is 4-tert-butyl-2-(1-methylcyclohexyl)-6-[[(1R,2R)-2-sulfanylcyclooctyl]sulfanylmethyl]phenol.
What is the SMILES notation for 4-tert-butyl-2-(1-methylcyclohexyl)-6-[[(1R,2R)-2-sulfanylcyclooctyl]sulfanylmethyl]phenol?
The canonical SMILES for 4-tert-butyl-2-(1-methylcyclohexyl)-6-[[(1R,2R)-2-sulfanylcyclooctyl]sulfanylmethyl]phenol is CC(C)(C)c1cc(CS[C@@H]2CCCCCC[C@H]2S)c(O)c(C2(C)CCCCC2)c1.
What is the InChIKey of 4-tert-butyl-2-(1-methylcyclohexyl)-6-[[(1R,2R)-2-sulfanylcyclooctyl]sulfanylmethyl]phenol?
The InChIKey is KJBDDUZGDSMULR-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H42OS2/c1-25(2,3)20-16-19(18-29-23-13-9-6-5-8-12-22(23)28)24(27)21(17-20)26(4)14-10-7-11-15-26/h16-17,22-23,27-28H,5-15,18H2,1-4H3/t22-,23-/m1/s1.
What are the key properties of 4-tert-butyl-2-(1-methylcyclohexyl)-6-[[(1R,2R)-2-sulfanylcyclooctyl]sulfanylmethyl]phenol?
4-tert-butyl-2-(1-methylcyclohexyl)-6-[[(1R,2R)-2-sulfanylcyclooctyl]sulfanylmethyl]phenol has a molecular weight of 434.76 g/mol, XLogP of 8.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(1-methylcyclohexyl)-6-[[(1R,2R)-2-sulfanylcyclooctyl]sulfanylmethyl]phenol is sourced from PubChem (CID 150816827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).