1-sulfanylperoxyethenylbenzene

C8H8O2S — CID 89301508

IUPAC1-sulfanylperoxyethenylbenzene
SMILESC=C(OOS)c1ccccc1
InChIInChI=1S/C8H8O2S/c1-7(9-10-11)8-5-3-2-4-6-8/h2-6,11H,1H2
InChIKeyDBSWEZINOYHGDO-UHFFFAOYSA-N
MW168.22 g/mol
LogP2.45
Rot. Bonds3

About 1-sulfanylperoxyethenylbenzene

1-sulfanylperoxyethenylbenzene (PubChem CID 89301508) has the molecular formula C8H8O2S and a molecular weight of 168.22 g/mol. Its IUPAC name is 1-sulfanylperoxyethenylbenzene.

Molecular Properties

Compound Name1-sulfanylperoxyethenylbenzene
PubChem CID89301508
Molecular FormulaC8H8O2S
Molecular Weight168.22 g/mol
Exact Mass168.02
IUPAC Name1-sulfanylperoxyethenylbenzene
SMILESC=C(OOS)c1ccccc1
InChIInChI=1S/C8H8O2S/c1-7(9-10-11)8-5-3-2-4-6-8/h2-6,11H,1H2
InChIKeyDBSWEZINOYHGDO-UHFFFAOYSA-N
XLogP2.45
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-phenylethenoxymethylsilane
CID 165045488
1-phosphorosooxyethenylbenzene
CID 57228195
1-dimethylphosphoryloxyethenylbenzene
CID 12869457
1-but-1-en-2-yloxyethenylbenzene
CID 147866453
bis(1-phenylethenyl) (Z)-but-2-enedioate
CID 174301513
bis(1-phenylethenyl) propanedioate
CID 89421618
1-phenylethenylbenzene;hydrochloride
CID 70400725
potassium 1-phenylethenylbenzene
CID 19358731
O-sulfanyl benzenecarbothioate
CID 141463244
mercury(1+);1-phenylethenylbenzene;chloride
CID 171374959
4-phenylpenta-1,4-dien-2-ylbenzene
CID 102571838
phenacyl
CID 11123355

Frequently Asked Questions

What is the IUPAC name of 1-sulfanylperoxyethenylbenzene?
The IUPAC name of 1-sulfanylperoxyethenylbenzene (CID 89301508) is 1-sulfanylperoxyethenylbenzene.
What is the SMILES notation for 1-sulfanylperoxyethenylbenzene?
The canonical SMILES for 1-sulfanylperoxyethenylbenzene is C=C(OOS)c1ccccc1.
What is the InChIKey of 1-sulfanylperoxyethenylbenzene?
The InChIKey is DBSWEZINOYHGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S/c1-7(9-10-11)8-5-3-2-4-6-8/h2-6,11H,1H2.
What are the key properties of 1-sulfanylperoxyethenylbenzene?
1-sulfanylperoxyethenylbenzene has a molecular weight of 168.22 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylperoxyethenylbenzene is sourced from PubChem (CID 89301508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).