S-[2-[[3-(hydroxyamino)oxy-2,2-dimethylpropanoyl]amino]-2-methylsulfanylethyl] 2,2-dimethyl-3-nitrooxypropanethioate

C13H25N3O7S2 — CID 123923495

IUPACS-[2-[[3-(hydroxyamino)oxy-2,2-dimethylpropanoyl]amino]-2-methylsulfanylethyl] 2,2-dimethyl-3-nitrooxypropanethioate
SMILESCSC(CSC(=O)C(C)(C)CO[N+](=O)[O-])NC(=O)C(C)(C)CONO
InChIInChI=1S/C13H25N3O7S2/c1-12(2,7-22-15-19)10(17)14-9(24-5)6-25-11(18)13(3,4)8-23-16(20)21/h9,15,19H,6-8H2,1-5H3,(H,14,17)
InChIKeyWZAPPSNMSHFCNH-UHFFFAOYSA-N
MW399.49 g/mol
LogP1.22
Rot. Bonds12

About S-[2-[[3-(hydroxyamino)oxy-2,2-dimethylpropanoyl]amino]-2-methylsulfanylethyl] 2,2-dimethyl-3-nitrooxypropanethioate

S-[2-[[3-(hydroxyamino)oxy-2,2-dimethylpropanoyl]amino]-2-methylsulfanylethyl] 2,2-dimethyl-3-nitrooxypropanethioate (PubChem CID 123923495) has the molecular formula C13H25N3O7S2 and a molecular weight of 399.49 g/mol. Its IUPAC name is S-[2-[[3-(hydroxyamino)oxy-2,2-dimethylpropanoyl]amino]-2-methylsulfanylethyl] 2,2-dimethyl-3-nitrooxypropanethioate.

Molecular Properties

Compound NameS-[2-[[3-(hydroxyamino)oxy-2,2-dimethylpropanoyl]amino]-2-methylsulfanylethyl] 2,2-dimethyl-3-nitrooxypropanethioate
PubChem CID123923495
Molecular FormulaC13H25N3O7S2
Molecular Weight399.49 g/mol
Exact Mass399.11
IUPAC NameS-[2-[[3-(hydroxyamino)oxy-2,2-dimethylpropanoyl]amino]-2-methylsulfanylethyl] 2,2-dimethyl-3-nitrooxypropanethioate
SMILESCSC(CSC(=O)C(C)(C)CO[N+](=O)[O-])NC(=O)C(C)(C)CONO
InChIInChI=1S/C13H25N3O7S2/c1-12(2,7-22-15-19)10(17)14-9(24-5)6-25-11(18)13(3,4)8-23-16(20)21/h9,15,19H,6-8H2,1-5H3,(H,14,17)
InChIKeyWZAPPSNMSHFCNH-UHFFFAOYSA-N
XLogP1.22
TPSA140.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[[3-(hydroxyamino)oxy-2,2-dimethylpropanoyl]amino]-2-methylsulfanylethyl] 2,2-dimethyl-3-nitrooxypropanethioate?
The IUPAC name of S-[2-[[3-(hydroxyamino)oxy-2,2-dimethylpropanoyl]amino]-2-methylsulfanylethyl] 2,2-dimethyl-3-nitrooxypropanethioate (CID 123923495) is S-[2-[[3-(hydroxyamino)oxy-2,2-dimethylpropanoyl]amino]-2-methylsulfanylethyl] 2,2-dimethyl-3-nitrooxypropanethioate.
What is the SMILES notation for S-[2-[[3-(hydroxyamino)oxy-2,2-dimethylpropanoyl]amino]-2-methylsulfanylethyl] 2,2-dimethyl-3-nitrooxypropanethioate?
The canonical SMILES for S-[2-[[3-(hydroxyamino)oxy-2,2-dimethylpropanoyl]amino]-2-methylsulfanylethyl] 2,2-dimethyl-3-nitrooxypropanethioate is CSC(CSC(=O)C(C)(C)CO[N+](=O)[O-])NC(=O)C(C)(C)CONO.
What is the InChIKey of S-[2-[[3-(hydroxyamino)oxy-2,2-dimethylpropanoyl]amino]-2-methylsulfanylethyl] 2,2-dimethyl-3-nitrooxypropanethioate?
The InChIKey is WZAPPSNMSHFCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O7S2/c1-12(2,7-22-15-19)10(17)14-9(24-5)6-25-11(18)13(3,4)8-23-16(20)21/h9,15,19H,6-8H2,1-5H3,(H,14,17).
What are the key properties of S-[2-[[3-(hydroxyamino)oxy-2,2-dimethylpropanoyl]amino]-2-methylsulfanylethyl] 2,2-dimethyl-3-nitrooxypropanethioate?
S-[2-[[3-(hydroxyamino)oxy-2,2-dimethylpropanoyl]amino]-2-methylsulfanylethyl] 2,2-dimethyl-3-nitrooxypropanethioate has a molecular weight of 399.49 g/mol, XLogP of 1.22, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[3-(hydroxyamino)oxy-2,2-dimethylpropanoyl]amino]-2-methylsulfanylethyl] 2,2-dimethyl-3-nitrooxypropanethioate is sourced from PubChem (CID 123923495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).