butane;methyl 3-sulfanylpropaneperoxoate

C8H18O3S — CID 87339576

IUPACbutane;methyl 3-sulfanylpropaneperoxoate
SMILESCCCC.COOC(=O)CCS
InChIInChI=1S/C4H8O3S.C4H10/c1-6-7-4(5)2-3-8;1-3-4-2/h8H,2-3H2,1H3;3-4H2,1-2H3
InChIKeyJGPVQEAWCFATTR-UHFFFAOYSA-N
MW194.30 g/mol
LogP2.22
Rot. Bonds4

About butane;methyl 3-sulfanylpropaneperoxoate

butane;methyl 3-sulfanylpropaneperoxoate (PubChem CID 87339576) has the molecular formula C8H18O3S and a molecular weight of 194.30 g/mol. Its IUPAC name is butane;methyl 3-sulfanylpropaneperoxoate.

Molecular Properties

Compound Namebutane;methyl 3-sulfanylpropaneperoxoate
PubChem CID87339576
Molecular FormulaC8H18O3S
Molecular Weight194.30 g/mol
Exact Mass194.10
IUPAC Namebutane;methyl 3-sulfanylpropaneperoxoate
SMILESCCCC.COOC(=O)CCS
InChIInChI=1S/C4H8O3S.C4H10/c1-6-7-4(5)2-3-8;1-3-4-2/h8H,2-3H2,1H3;3-4H2,1-2H3
InChIKeyJGPVQEAWCFATTR-UHFFFAOYSA-N
XLogP2.22
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-sulfanylpropanoate
CID 21625
propane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate
CID 88805997
methyl 4-oxopentaneperoxoate
CID 172701300
1-methoxybutyl 3-sulfanylpropanoate
CID 21275999
calcium;hydride;methyl 2-hydroxyethaneperoxoate
CID 175527433
bis(butyl 3-sulfanylpropanoate);zinc
CID 87181906
methyl 5-(dimethylamino)pentaneperoxoate
CID 170358053
methyl 4-methylpentaneperoxoate
CID 89052097
azane;ethyl 3-sulfanylpropanoate;hydrate
CID 174908261
methyl 5-amino-5-oxopentaneperoxoate
CID 143329977
butyl-(butyl-λ2-stannanyl)oxytin;tetrakis(methyl 3-sulfanylpropanoate)
CID 173463090
[(2R)-2-ethylhexyl] 3-sulfanylpropanoate
CID 76958586

Frequently Asked Questions

What is the IUPAC name of butane;methyl 3-sulfanylpropaneperoxoate?
The IUPAC name of butane;methyl 3-sulfanylpropaneperoxoate (CID 87339576) is butane;methyl 3-sulfanylpropaneperoxoate.
What is the SMILES notation for butane;methyl 3-sulfanylpropaneperoxoate?
The canonical SMILES for butane;methyl 3-sulfanylpropaneperoxoate is CCCC.COOC(=O)CCS.
What is the InChIKey of butane;methyl 3-sulfanylpropaneperoxoate?
The InChIKey is JGPVQEAWCFATTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3S.C4H10/c1-6-7-4(5)2-3-8;1-3-4-2/h8H,2-3H2,1H3;3-4H2,1-2H3.
What are the key properties of butane;methyl 3-sulfanylpropaneperoxoate?
butane;methyl 3-sulfanylpropaneperoxoate has a molecular weight of 194.30 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;methyl 3-sulfanylpropaneperoxoate is sourced from PubChem (CID 87339576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).