4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2,3-dimethylbutan-2-yl)phenol

C25H42OS — CID 89409725

IUPAC4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2,3-dimethylbutan-2-yl)phenol
SMILESCC(C)C(C)(C)c1cc(C(C)(C)C)cc(CSC2CCCCCCC2)c1O
InChIInChI=1S/C25H42OS/c1-18(2)25(6,7)22-16-20(24(3,4)5)15-19(23(22)26)17-27-21-13-11-9-8-10-12-14-21/h15-16,18,21,26H,8-14,17H2,1-7H3
InChIKeyDOOIIRSXPSHKPA-UHFFFAOYSA-N
MW390.68 g/mol
LogP7.97
Rot. Bonds5

About 4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2,3-dimethylbutan-2-yl)phenol

4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2,3-dimethylbutan-2-yl)phenol (PubChem CID 89409725) has the molecular formula C25H42OS and a molecular weight of 390.68 g/mol. Its IUPAC name is 4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2,3-dimethylbutan-2-yl)phenol.

Molecular Properties

Compound Name4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2,3-dimethylbutan-2-yl)phenol
PubChem CID89409725
Molecular FormulaC25H42OS
Molecular Weight390.68 g/mol
Exact Mass390.30
IUPAC Name4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2,3-dimethylbutan-2-yl)phenol
SMILESCC(C)C(C)(C)c1cc(C(C)(C)C)cc(CSC2CCCCCCC2)c1O
InChIInChI=1S/C25H42OS/c1-18(2)25(6,7)22-16-20(24(3,4)5)15-19(23(22)26)17-27-21-13-11-9-8-10-12-14-21/h15-16,18,21,26H,8-14,17H2,1-7H3
InChIKeyDOOIIRSXPSHKPA-UHFFFAOYSA-N
XLogP7.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.68
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2,3-dimethylbutan-2-yl)phenol?
The IUPAC name of 4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2,3-dimethylbutan-2-yl)phenol (CID 89409725) is 4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2,3-dimethylbutan-2-yl)phenol.
What is the SMILES notation for 4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2,3-dimethylbutan-2-yl)phenol?
The canonical SMILES for 4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2,3-dimethylbutan-2-yl)phenol is CC(C)C(C)(C)c1cc(C(C)(C)C)cc(CSC2CCCCCCC2)c1O.
What is the InChIKey of 4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2,3-dimethylbutan-2-yl)phenol?
The InChIKey is DOOIIRSXPSHKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42OS/c1-18(2)25(6,7)22-16-20(24(3,4)5)15-19(23(22)26)17-27-21-13-11-9-8-10-12-14-21/h15-16,18,21,26H,8-14,17H2,1-7H3.
What are the key properties of 4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2,3-dimethylbutan-2-yl)phenol?
4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2,3-dimethylbutan-2-yl)phenol has a molecular weight of 390.68 g/mol, XLogP of 7.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2,3-dimethylbutan-2-yl)phenol is sourced from PubChem (CID 89409725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).