1-hydroperoxysulfanyl-4-[(2S)-pentan-2-yl]benzene

C11H16O2S — CID 98507106

IUPAC1-hydroperoxysulfanyl-4-[(2S)-pentan-2-yl]benzene
SMILESCCC[C@H](C)c1ccc(SOO)cc1
InChIInChI=1S/C11H16O2S/c1-3-4-9(2)10-5-7-11(8-6-10)14-13-12/h5-9,12H,3-4H2,1-2H3/t9-/m0/s1
InChIKeyAOONDZDIYILIAO-VIFPVBQESA-N
MW212.31 g/mol
LogP4.09
Rot. Bonds5

About 1-hydroperoxysulfanyl-4-[(2S)-pentan-2-yl]benzene

1-hydroperoxysulfanyl-4-[(2S)-pentan-2-yl]benzene (PubChem CID 98507106) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 1-hydroperoxysulfanyl-4-[(2S)-pentan-2-yl]benzene.

Molecular Properties

Compound Name1-hydroperoxysulfanyl-4-[(2S)-pentan-2-yl]benzene
PubChem CID98507106
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name1-hydroperoxysulfanyl-4-[(2S)-pentan-2-yl]benzene
SMILESCCC[C@H](C)c1ccc(SOO)cc1
InChIInChI=1S/C11H16O2S/c1-3-4-9(2)10-5-7-11(8-6-10)14-13-12/h5-9,12H,3-4H2,1-2H3/t9-/m0/s1
InChIKeyAOONDZDIYILIAO-VIFPVBQESA-N
XLogP4.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hydroperoxysulfanyl-4-pentan-2-ylbenzene;iron
CID 54600070
pentan-2-ylbenzene
CID 17627
1-(chloromethyl)-4-pentan-2-ylbenzene
CID 19353579
4-[(2S)-pentan-2-yl]pyridine
CID 166675231
4-(4-pentan-2-ylphenoxy)aniline
CID 19386569
N-methyl-N-(4-pentan-2-ylphenyl)sulfanyl-2-pyrrolidin-1-ylethanamine
CID 143457133
1-[4-(4-hydroxybutan-2-yl)phenyl]butan-1-ol
CID 66629628
ethane;1-ethenyl-4-pentan-2-ylbenzene
CID 178004325
(4-pentan-2-ylphenyl) 2-methylprop-2-enoate
CID 89171123
1-methoxysulfanyl-4-(7,11,15-trimethylhexadecan-2-yl)benzene
CID 144731860
1-(methoxymethoxymethyl)-4-pentan-2-ylbenzene
CID 131994370
1,2-dimethoxy-4-pentan-2-ylbenzene
CID 67564949

Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxysulfanyl-4-[(2S)-pentan-2-yl]benzene?
The IUPAC name of 1-hydroperoxysulfanyl-4-[(2S)-pentan-2-yl]benzene (CID 98507106) is 1-hydroperoxysulfanyl-4-[(2S)-pentan-2-yl]benzene.
What is the SMILES notation for 1-hydroperoxysulfanyl-4-[(2S)-pentan-2-yl]benzene?
The canonical SMILES for 1-hydroperoxysulfanyl-4-[(2S)-pentan-2-yl]benzene is CCC[C@H](C)c1ccc(SOO)cc1.
What is the InChIKey of 1-hydroperoxysulfanyl-4-[(2S)-pentan-2-yl]benzene?
The InChIKey is AOONDZDIYILIAO-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16O2S/c1-3-4-9(2)10-5-7-11(8-6-10)14-13-12/h5-9,12H,3-4H2,1-2H3/t9-/m0/s1.
What are the key properties of 1-hydroperoxysulfanyl-4-[(2S)-pentan-2-yl]benzene?
1-hydroperoxysulfanyl-4-[(2S)-pentan-2-yl]benzene has a molecular weight of 212.31 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxysulfanyl-4-[(2S)-pentan-2-yl]benzene is sourced from PubChem (CID 98507106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).