(4S)-6-aminoperoxysulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol

C10H16N2O6S3 — CID 59144200

IUPAC(4S)-6-aminoperoxysulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol
SMILESCOCCCN1C[C@@H](O)c2cc(SOON)sc2S1(=O)=O
InChIInChI=1S/C10H16N2O6S3/c1-16-4-2-3-12-6-8(13)7-5-9(20-18-17-11)19-10(7)21(12,14)15/h5,8,13H,2-4,6,11H2,1H3/t8-/m1/s1
InChIKeyRXOXHHHZPCRDNS-MRVPVSSYSA-N
MW356.45 g/mol
LogP0.65
Rot. Bonds7

About (4S)-6-aminoperoxysulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol

(4S)-6-aminoperoxysulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol (PubChem CID 59144200) has the molecular formula C10H16N2O6S3 and a molecular weight of 356.45 g/mol. Its IUPAC name is (4S)-6-aminoperoxysulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol.

Molecular Properties

Compound Name(4S)-6-aminoperoxysulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol
PubChem CID59144200
Molecular FormulaC10H16N2O6S3
Molecular Weight356.45 g/mol
Exact Mass356.02
IUPAC Name(4S)-6-aminoperoxysulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol
SMILESCOCCCN1C[C@@H](O)c2cc(SOON)sc2S1(=O)=O
InChIInChI=1S/C10H16N2O6S3/c1-16-4-2-3-12-6-8(13)7-5-9(20-18-17-11)19-10(7)21(12,14)15/h5,8,13H,2-4,6,11H2,1H3/t8-/m1/s1
InChIKeyRXOXHHHZPCRDNS-MRVPVSSYSA-N
XLogP0.65
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-aminoperoxysulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
The IUPAC name of (4S)-6-aminoperoxysulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol (CID 59144200) is (4S)-6-aminoperoxysulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol.
What is the SMILES notation for (4S)-6-aminoperoxysulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
The canonical SMILES for (4S)-6-aminoperoxysulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol is COCCCN1C[C@@H](O)c2cc(SOON)sc2S1(=O)=O.
What is the InChIKey of (4S)-6-aminoperoxysulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
The InChIKey is RXOXHHHZPCRDNS-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H16N2O6S3/c1-16-4-2-3-12-6-8(13)7-5-9(20-18-17-11)19-10(7)21(12,14)15/h5,8,13H,2-4,6,11H2,1H3/t8-/m1/s1.
What are the key properties of (4S)-6-aminoperoxysulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol?
(4S)-6-aminoperoxysulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol has a molecular weight of 356.45 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-aminoperoxysulfanyl-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-4-ol is sourced from PubChem (CID 59144200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).