disodium;4-(ethanethioylamino)-5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate

C13H11NNa2O6S3 — CID 20727822

IUPACdisodium;4-(ethanethioylamino)-5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
SMILESCC(=S)Nc1cc(S(=O)(=O)[O-])cc2cc(SOO[O-])cc(C)c12.[Na+].[Na+]
InChIInChI=1S/C13H13NO6S3.2Na/c1-7-3-10(22-20-19-15)4-9-5-11(23(16,17)18)6-12(13(7)9)14-8(2)21;;/h3-6,15H,1-2H3,(H,14,21)(H,16,17,18);;/q;2*+1/p-2
InChIKeyYPMDCRMJVVZGKT-UHFFFAOYSA-L
MW419.41 g/mol
LogP-3.95
Rot. Bonds5

About disodium;4-(ethanethioylamino)-5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate

disodium;4-(ethanethioylamino)-5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate (PubChem CID 20727822) has the molecular formula C13H11NNa2O6S3 and a molecular weight of 419.41 g/mol. Its IUPAC name is disodium;4-(ethanethioylamino)-5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namedisodium;4-(ethanethioylamino)-5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
PubChem CID20727822
Molecular FormulaC13H11NNa2O6S3
Molecular Weight419.41 g/mol
Exact Mass418.95
IUPAC Namedisodium;4-(ethanethioylamino)-5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
SMILESCC(=S)Nc1cc(S(=O)(=O)[O-])cc2cc(SOO[O-])cc(C)c12.[Na+].[Na+]
InChIInChI=1S/C13H13NO6S3.2Na/c1-7-3-10(22-20-19-15)4-9-5-11(23(16,17)18)6-12(13(7)9)14-8(2)21;;/h3-6,15H,1-2H3,(H,14,21)(H,16,17,18);;/q;2*+1/p-2
InChIKeyYPMDCRMJVVZGKT-UHFFFAOYSA-L
XLogP-3.95
TPSA110.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 5-3.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

hexasodium;5-[[3-[[8-acetyloxy-3,6-bis(oxidoperoxysulfanyl)naphthalen-1-yl]carbamoyl]-5-[(8-acetyloxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl)carbamoyl]benzoyl]amino]-4-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 59106327
5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 169293338
disodium;5-(methylcarbamothioylamino)-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 59940225
disodium;5-amino-4-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 23553841
disodium;5-[(3,4-dichlorobenzoyl)amino]-4-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 20578286
disodium;7-oxidoperoxysulfanyl-4-propan-2-ylnaphthalene-2-sulfonate
CID 23547346
disodium;6-amino-5-[[4-[4-[(2-amino-8-hydroxy-6-oxidoperoxysulfanylnaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
CID 135995385
6-[[3-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonate
CID 58716207
tetrasodium;7-oxidoperoxysulfanyl-3-[[4-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate
CID 21053519
trisodium;7-[[3-methyl-4-[[3-methyl-4-[[4-[(4-oxidoperoxysulfanylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]carbamoylamino]naphthalene-1,3-disulfonate
CID 20679365
trisodium;2-[[4-chloro-6-[(5-hydroxy-7-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate
CID 59944354
disodium;4-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate
CID 159943215

Frequently Asked Questions

What is the IUPAC name of disodium;4-(ethanethioylamino)-5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate?
The IUPAC name of disodium;4-(ethanethioylamino)-5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate (CID 20727822) is disodium;4-(ethanethioylamino)-5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate.
What is the SMILES notation for disodium;4-(ethanethioylamino)-5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate?
The canonical SMILES for disodium;4-(ethanethioylamino)-5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate is CC(=S)Nc1cc(S(=O)(=O)[O-])cc2cc(SOO[O-])cc(C)c12.[Na+].[Na+].
What is the InChIKey of disodium;4-(ethanethioylamino)-5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate?
The InChIKey is YPMDCRMJVVZGKT-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H13NO6S3.2Na/c1-7-3-10(22-20-19-15)4-9-5-11(23(16,17)18)6-12(13(7)9)14-8(2)21;;/h3-6,15H,1-2H3,(H,14,21)(H,16,17,18);;/q;2*+1/p-2.
What are the key properties of disodium;4-(ethanethioylamino)-5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate?
disodium;4-(ethanethioylamino)-5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate has a molecular weight of 419.41 g/mol, XLogP of -3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-(ethanethioylamino)-5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate is sourced from PubChem (CID 20727822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).