2-(11-sulfanylundecyl)benzene-1,4-diol

C17H28O2S — CID 71310930

IUPAC2-(11-sulfanylundecyl)benzene-1,4-diol
SMILESOc1ccc(O)c(CCCCCCCCCCCS)c1
InChIInChI=1S/C17H28O2S/c18-16-11-12-17(19)15(14-16)10-8-6-4-2-1-3-5-7-9-13-20/h11-12,14,18-20H,1-10,13H2
InChIKeyDYYJRXGKNZGOIX-UHFFFAOYSA-N
MW296.48 g/mol
LogP5.08
Rot. Bonds11

About 2-(11-sulfanylundecyl)benzene-1,4-diol

2-(11-sulfanylundecyl)benzene-1,4-diol (PubChem CID 71310930) has the molecular formula C17H28O2S and a molecular weight of 296.48 g/mol. Its IUPAC name is 2-(11-sulfanylundecyl)benzene-1,4-diol.

Molecular Properties

Compound Name2-(11-sulfanylundecyl)benzene-1,4-diol
PubChem CID71310930
Molecular FormulaC17H28O2S
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name2-(11-sulfanylundecyl)benzene-1,4-diol
SMILESOc1ccc(O)c(CCCCCCCCCCCS)c1
InChIInChI=1S/C17H28O2S/c18-16-11-12-17(19)15(14-16)10-8-6-4-2-1-3-5-7-9-13-20/h11-12,14,18-20H,1-10,13H2
InChIKeyDYYJRXGKNZGOIX-UHFFFAOYSA-N
XLogP5.08
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.48
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(11-sulfanylundecyl)benzene-1,4-diol?
The IUPAC name of 2-(11-sulfanylundecyl)benzene-1,4-diol (CID 71310930) is 2-(11-sulfanylundecyl)benzene-1,4-diol.
What is the SMILES notation for 2-(11-sulfanylundecyl)benzene-1,4-diol?
The canonical SMILES for 2-(11-sulfanylundecyl)benzene-1,4-diol is Oc1ccc(O)c(CCCCCCCCCCCS)c1.
What is the InChIKey of 2-(11-sulfanylundecyl)benzene-1,4-diol?
The InChIKey is DYYJRXGKNZGOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2S/c18-16-11-12-17(19)15(14-16)10-8-6-4-2-1-3-5-7-9-13-20/h11-12,14,18-20H,1-10,13H2.
What are the key properties of 2-(11-sulfanylundecyl)benzene-1,4-diol?
2-(11-sulfanylundecyl)benzene-1,4-diol has a molecular weight of 296.48 g/mol, XLogP of 5.08, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-sulfanylundecyl)benzene-1,4-diol is sourced from PubChem (CID 71310930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).