2-[1-hydroperoxy-1-(2-hydroxyphenyl)sulfanylpentyl]sulfanylphenol

C17H20O4S2 — CID 154113690

IUPAC2-[1-hydroperoxy-1-(2-hydroxyphenyl)sulfanylpentyl]sulfanylphenol
SMILESCCCCC(OO)(Sc1ccccc1O)Sc1ccccc1O
InChIInChI=1S/C17H20O4S2/c1-2-3-12-17(21-20,22-15-10-6-4-8-13(15)18)23-16-11-7-5-9-14(16)19/h4-11,18-20H,2-3,12H2,1H3
InChIKeyCQHWDIMRMOEVRY-UHFFFAOYSA-N
MW352.48 g/mol
LogP5.32
Rot. Bonds8

About 2-[1-hydroperoxy-1-(2-hydroxyphenyl)sulfanylpentyl]sulfanylphenol

2-[1-hydroperoxy-1-(2-hydroxyphenyl)sulfanylpentyl]sulfanylphenol (PubChem CID 154113690) has the molecular formula C17H20O4S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-[1-hydroperoxy-1-(2-hydroxyphenyl)sulfanylpentyl]sulfanylphenol.

Molecular Properties

Compound Name2-[1-hydroperoxy-1-(2-hydroxyphenyl)sulfanylpentyl]sulfanylphenol
PubChem CID154113690
Molecular FormulaC17H20O4S2
Molecular Weight352.48 g/mol
Exact Mass352.08
IUPAC Name2-[1-hydroperoxy-1-(2-hydroxyphenyl)sulfanylpentyl]sulfanylphenol
SMILESCCCCC(OO)(Sc1ccccc1O)Sc1ccccc1O
InChIInChI=1S/C17H20O4S2/c1-2-3-12-17(21-20,22-15-10-6-4-8-13(15)18)23-16-11-7-5-9-14(16)19/h4-11,18-20H,2-3,12H2,1H3
InChIKeyCQHWDIMRMOEVRY-UHFFFAOYSA-N
XLogP5.32
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-tetracosylsulfanylphenol
CID 139712021
[(2R)-2-hydroperoxyhexan-2-yl]benzene
CID 102075199
2-ethoxysulfanylphenol
CID 20674240
ethoxyethane;2-(2-hydroxyphenyl)sulfanylphenol
CID 67801086
2-hept-2-enylsulfanylphenol
CID 54274427
2-tridecoxyphenol
CID 67178320
benzene-1,2-diol;tetrabutylphosphanium;hydroxide
CID 68855891
N-butyl-2-(2-hydroxyphenyl)sulfanylpropanamide
CID 62026306
N-butyl-2-(2-hydroxyphenyl)sulfanylacetamide
CID 62028199
carbonic acid;2-(2-methylhexan-2-yl)phenol
CID 88685515
benzene-1,2-diol;2-hexoxyphenol
CID 70150520
2-oct-1-en-3-ylphenol
CID 174457619

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroperoxy-1-(2-hydroxyphenyl)sulfanylpentyl]sulfanylphenol?
The IUPAC name of 2-[1-hydroperoxy-1-(2-hydroxyphenyl)sulfanylpentyl]sulfanylphenol (CID 154113690) is 2-[1-hydroperoxy-1-(2-hydroxyphenyl)sulfanylpentyl]sulfanylphenol.
What is the SMILES notation for 2-[1-hydroperoxy-1-(2-hydroxyphenyl)sulfanylpentyl]sulfanylphenol?
The canonical SMILES for 2-[1-hydroperoxy-1-(2-hydroxyphenyl)sulfanylpentyl]sulfanylphenol is CCCCC(OO)(Sc1ccccc1O)Sc1ccccc1O.
What is the InChIKey of 2-[1-hydroperoxy-1-(2-hydroxyphenyl)sulfanylpentyl]sulfanylphenol?
The InChIKey is CQHWDIMRMOEVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4S2/c1-2-3-12-17(21-20,22-15-10-6-4-8-13(15)18)23-16-11-7-5-9-14(16)19/h4-11,18-20H,2-3,12H2,1H3.
What are the key properties of 2-[1-hydroperoxy-1-(2-hydroxyphenyl)sulfanylpentyl]sulfanylphenol?
2-[1-hydroperoxy-1-(2-hydroxyphenyl)sulfanylpentyl]sulfanylphenol has a molecular weight of 352.48 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroperoxy-1-(2-hydroxyphenyl)sulfanylpentyl]sulfanylphenol is sourced from PubChem (CID 154113690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).