(E)-1-methylsulfanyl-2-nitro-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethenamine

C9H13N3O3S2 — CID 20550109

IUPAC(E)-1-methylsulfanyl-2-nitro-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethenamine
SMILESCS/C(=C/[N+](=O)[O-])NCCSCc1ccon1
InChIInChI=1S/C9H13N3O3S2/c1-16-9(6-12(13)14)10-3-5-17-7-8-2-4-15-11-8/h2,4,6,10H,3,5,7H2,1H3/b9-6+
InChIKeyIHPJNPYNOZLKHE-RMKNXTFCSA-N
MW275.35 g/mol
LogP1.94
Rot. Bonds8

About (E)-1-methylsulfanyl-2-nitro-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethenamine

(E)-1-methylsulfanyl-2-nitro-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethenamine (PubChem CID 20550109) has the molecular formula C9H13N3O3S2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (E)-1-methylsulfanyl-2-nitro-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethenamine.

Molecular Properties

Compound Name(E)-1-methylsulfanyl-2-nitro-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethenamine
PubChem CID20550109
Molecular FormulaC9H13N3O3S2
Molecular Weight275.35 g/mol
Exact Mass275.04
IUPAC Name(E)-1-methylsulfanyl-2-nitro-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethenamine
SMILESCS/C(=C/[N+](=O)[O-])NCCSCc1ccon1
InChIInChI=1S/C9H13N3O3S2/c1-16-9(6-12(13)14)10-3-5-17-7-8-2-4-15-11-8/h2,4,6,10H,3,5,7H2,1H3/b9-6+
InChIKeyIHPJNPYNOZLKHE-RMKNXTFCSA-N
XLogP1.94
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-methylsulfanyl-2-nitro-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethenamine?
The IUPAC name of (E)-1-methylsulfanyl-2-nitro-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethenamine (CID 20550109) is (E)-1-methylsulfanyl-2-nitro-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethenamine.
What is the SMILES notation for (E)-1-methylsulfanyl-2-nitro-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethenamine?
The canonical SMILES for (E)-1-methylsulfanyl-2-nitro-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethenamine is CS/C(=C/[N+](=O)[O-])NCCSCc1ccon1.
What is the InChIKey of (E)-1-methylsulfanyl-2-nitro-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethenamine?
The InChIKey is IHPJNPYNOZLKHE-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H13N3O3S2/c1-16-9(6-12(13)14)10-3-5-17-7-8-2-4-15-11-8/h2,4,6,10H,3,5,7H2,1H3/b9-6+.
What are the key properties of (E)-1-methylsulfanyl-2-nitro-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethenamine?
(E)-1-methylsulfanyl-2-nitro-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethenamine has a molecular weight of 275.35 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-methylsulfanyl-2-nitro-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethenamine is sourced from PubChem (CID 20550109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).