6-amino-1,1-dioxothiazinan-3-one;6-nitro-1,1-dioxothiazinan-3-one

C8H14N4O8S2 — CID 157092412

IUPAC6-amino-1,1-dioxothiazinan-3-one;6-nitro-1,1-dioxothiazinan-3-one
SMILESNC1CCC(=O)NS1(=O)=O.O=C1CCC([N+](=O)[O-])S(=O)(=O)N1
InChIInChI=1S/C4H6N2O5S.C4H8N2O3S/c7-3-1-2-4(6(8)9)12(10,11)5-3;5-3-1-2-4(7)6-10(3,8)9/h4H,1-2H2,(H,5,7);3H,1-2,5H2,(H,6,7)
InChIKeyAEUUUQOMPBMEQH-UHFFFAOYSA-N
MW358.35 g/mol
LogP-2.66
Rot. Bonds1

About 6-amino-1,1-dioxothiazinan-3-one;6-nitro-1,1-dioxothiazinan-3-one

6-amino-1,1-dioxothiazinan-3-one;6-nitro-1,1-dioxothiazinan-3-one (PubChem CID 157092412) has the molecular formula C8H14N4O8S2 and a molecular weight of 358.35 g/mol. Its IUPAC name is 6-amino-1,1-dioxothiazinan-3-one;6-nitro-1,1-dioxothiazinan-3-one.

Molecular Properties

Compound Name6-amino-1,1-dioxothiazinan-3-one;6-nitro-1,1-dioxothiazinan-3-one
PubChem CID157092412
Molecular FormulaC8H14N4O8S2
Molecular Weight358.35 g/mol
Exact Mass358.03
IUPAC Name6-amino-1,1-dioxothiazinan-3-one;6-nitro-1,1-dioxothiazinan-3-one
SMILESNC1CCC(=O)NS1(=O)=O.O=C1CCC([N+](=O)[O-])S(=O)(=O)N1
InChIInChI=1S/C4H6N2O5S.C4H8N2O3S/c7-3-1-2-4(6(8)9)12(10,11)5-3;5-3-1-2-4(7)6-10(3,8)9/h4H,1-2H2,(H,5,7);3H,1-2,5H2,(H,6,7)
InChIKeyAEUUUQOMPBMEQH-UHFFFAOYSA-N
XLogP-2.66
TPSA195.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 5-2.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

5-aminopyrrolidin-2-one
CID 12638466
5-fluoro-1,1-dioxo-1,2-thiazolidin-3-one
CID 129064401
6-methyl-6-propan-2-yl-2-(1,1,3-trioxothiazinan-6-yl)cyclohepta[c]pyrrole-1,3-dione
CID 167091252
6-amino-1,1-dioxothiazinan-3-ol
CID 167016275
5-aminopyrrolidin-2-one;hydrochloride
CID 67838433
(5R)-5-aminopyrrolidin-2-one;hydrochloride
CID 67838431
(5R,6S)-5-nitro-6-thiophen-2-ylpiperidin-2-one
CID 704705
4-(4-nitrophenyl)azetidin-2-one
CID 55255418
2,5-dinitrocyclopentan-1-one
CID 24972993
2-amino-6-(hydroxymethyl)-1,3-diazinan-4-one
CID 74659874
(5S,6R)-6-naphthalen-1-yl-5-nitropiperidin-2-one
CID 712476
(5R,6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-5-nitropiperidin-2-one
CID 703180

Frequently Asked Questions

What is the IUPAC name of 6-amino-1,1-dioxothiazinan-3-one;6-nitro-1,1-dioxothiazinan-3-one?
The IUPAC name of 6-amino-1,1-dioxothiazinan-3-one;6-nitro-1,1-dioxothiazinan-3-one (CID 157092412) is 6-amino-1,1-dioxothiazinan-3-one;6-nitro-1,1-dioxothiazinan-3-one.
What is the SMILES notation for 6-amino-1,1-dioxothiazinan-3-one;6-nitro-1,1-dioxothiazinan-3-one?
The canonical SMILES for 6-amino-1,1-dioxothiazinan-3-one;6-nitro-1,1-dioxothiazinan-3-one is NC1CCC(=O)NS1(=O)=O.O=C1CCC([N+](=O)[O-])S(=O)(=O)N1.
What is the InChIKey of 6-amino-1,1-dioxothiazinan-3-one;6-nitro-1,1-dioxothiazinan-3-one?
The InChIKey is AEUUUQOMPBMEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O5S.C4H8N2O3S/c7-3-1-2-4(6(8)9)12(10,11)5-3;5-3-1-2-4(7)6-10(3,8)9/h4H,1-2H2,(H,5,7);3H,1-2,5H2,(H,6,7).
What are the key properties of 6-amino-1,1-dioxothiazinan-3-one;6-nitro-1,1-dioxothiazinan-3-one?
6-amino-1,1-dioxothiazinan-3-one;6-nitro-1,1-dioxothiazinan-3-one has a molecular weight of 358.35 g/mol, XLogP of -2.66, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,1-dioxothiazinan-3-one;6-nitro-1,1-dioxothiazinan-3-one is sourced from PubChem (CID 157092412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).