4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-sulfanylphenol

C19H30OS2 — CID 144527159

IUPAC4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-sulfanylphenol
SMILESCC(C)(C)c1cc(S)c(O)c(CSC2CCCCCCC2)c1
InChIInChI=1S/C19H30OS2/c1-19(2,3)15-11-14(18(20)17(21)12-15)13-22-16-9-7-5-4-6-8-10-16/h11-12,16,20-21H,4-10,13H2,1-3H3
InChIKeyKRKKRQLTAIUCBM-UHFFFAOYSA-N
MW338.58 g/mol
LogP6.32
Rot. Bonds3

About 4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-sulfanylphenol

4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-sulfanylphenol (PubChem CID 144527159) has the molecular formula C19H30OS2 and a molecular weight of 338.58 g/mol. Its IUPAC name is 4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-sulfanylphenol.

Molecular Properties

Compound Name4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-sulfanylphenol
PubChem CID144527159
Molecular FormulaC19H30OS2
Molecular Weight338.58 g/mol
Exact Mass338.17
IUPAC Name4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-sulfanylphenol
SMILESCC(C)(C)c1cc(S)c(O)c(CSC2CCCCCCC2)c1
InChIInChI=1S/C19H30OS2/c1-19(2,3)15-11-14(18(20)17(21)12-15)13-22-16-9-7-5-4-6-8-10-16/h11-12,16,20-21H,4-10,13H2,1-3H3
InChIKeyKRKKRQLTAIUCBM-UHFFFAOYSA-N
XLogP6.32
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 56.32
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-(cyclooctylsulfanylmethyl)-6-sulfanylphenol?
The IUPAC name of 4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-sulfanylphenol (CID 144527159) is 4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-sulfanylphenol.
What is the SMILES notation for 4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-sulfanylphenol?
The canonical SMILES for 4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-sulfanylphenol is CC(C)(C)c1cc(S)c(O)c(CSC2CCCCCCC2)c1.
What is the InChIKey of 4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-sulfanylphenol?
The InChIKey is KRKKRQLTAIUCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30OS2/c1-19(2,3)15-11-14(18(20)17(21)12-15)13-22-16-9-7-5-4-6-8-10-16/h11-12,16,20-21H,4-10,13H2,1-3H3.
What are the key properties of 4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-sulfanylphenol?
4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-sulfanylphenol has a molecular weight of 338.58 g/mol, XLogP of 6.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-sulfanylphenol is sourced from PubChem (CID 144527159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).