4-morpholin-4-ylperoxysulfanylbenzene-1,2-dithiol

C10H13NO3S3 — CID 20686120

IUPAC4-morpholin-4-ylperoxysulfanylbenzene-1,2-dithiol
SMILESSc1ccc(SOON2CCOCC2)cc1S
InChIInChI=1S/C10H13NO3S3/c15-9-2-1-8(7-10(9)16)17-14-13-11-3-5-12-6-4-11/h1-2,7,15-16H,3-6H2
InChIKeyJUFUDUUMPHWJGV-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.47
Rot. Bonds4

About 4-morpholin-4-ylperoxysulfanylbenzene-1,2-dithiol

4-morpholin-4-ylperoxysulfanylbenzene-1,2-dithiol (PubChem CID 20686120) has the molecular formula C10H13NO3S3 and a molecular weight of 291.42 g/mol. Its IUPAC name is 4-morpholin-4-ylperoxysulfanylbenzene-1,2-dithiol.

Molecular Properties

Compound Name4-morpholin-4-ylperoxysulfanylbenzene-1,2-dithiol
PubChem CID20686120
Molecular FormulaC10H13NO3S3
Molecular Weight291.42 g/mol
Exact Mass291.01
IUPAC Name4-morpholin-4-ylperoxysulfanylbenzene-1,2-dithiol
SMILESSc1ccc(SOON2CCOCC2)cc1S
InChIInChI=1S/C10H13NO3S3/c15-9-2-1-8(7-10(9)16)17-14-13-11-3-5-12-6-4-11/h1-2,7,15-16H,3-6H2
InChIKeyJUFUDUUMPHWJGV-UHFFFAOYSA-N
XLogP2.47
TPSA30.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(trioxidanyl)morpholine
CID 58031133
4-(1,1-difluoroethylsulfanylperoxy)morpholine
CID 88869793
3-morpholin-4-ylnaphthalene-2-thiol
CID 91552952
4-morpholin-4-yloxymorpholine;dihydrochloride
CID 174483627
morpholin-4-yloxy(phenyl)phosphane
CID 70521940
4-(3-bromophenoxy)morpholine
CID 140501912
2-(4-morpholin-4-ylphenyl)sulfanylterephthalic acid
CID 10618451
trimorpholin-4-yl borate
CID 57215155
4-(4-methylsulfanylphenyl)sulfonylmorpholine
CID 967774
2-(difluoromethyl)-5-morpholin-4-ylbenzenethiol
CID 121367020
methyl 4-(3-hydroxy-2,3-dimethylbutan-2-yl)oxysulfanyl-2-morpholin-4-ylbenzoate
CID 170014065
anthracene;4-sulfanylmorpholine
CID 157389683

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-ylperoxysulfanylbenzene-1,2-dithiol?
The IUPAC name of 4-morpholin-4-ylperoxysulfanylbenzene-1,2-dithiol (CID 20686120) is 4-morpholin-4-ylperoxysulfanylbenzene-1,2-dithiol.
What is the SMILES notation for 4-morpholin-4-ylperoxysulfanylbenzene-1,2-dithiol?
The canonical SMILES for 4-morpholin-4-ylperoxysulfanylbenzene-1,2-dithiol is Sc1ccc(SOON2CCOCC2)cc1S.
What is the InChIKey of 4-morpholin-4-ylperoxysulfanylbenzene-1,2-dithiol?
The InChIKey is JUFUDUUMPHWJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S3/c15-9-2-1-8(7-10(9)16)17-14-13-11-3-5-12-6-4-11/h1-2,7,15-16H,3-6H2.
What are the key properties of 4-morpholin-4-ylperoxysulfanylbenzene-1,2-dithiol?
4-morpholin-4-ylperoxysulfanylbenzene-1,2-dithiol has a molecular weight of 291.42 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-ylperoxysulfanylbenzene-1,2-dithiol is sourced from PubChem (CID 20686120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).