(E)-1-(methylamino)-2-nitroethenethiol

C3H6N2O2S — CID 10887958

IUPAC(E)-1-(methylamino)-2-nitroethenethiol
SMILESCN/C(S)=C\[N+](=O)[O-]
InChIInChI=1S/C3H6N2O2S/c1-4-3(8)2-5(6)7/h2,4,8H,1H3/b3-2+
InChIKeyAWIPEJUHEWZAMX-NSCUHMNNSA-N
MW134.16 g/mol
LogP0.21
Rot. Bonds2

About (E)-1-(methylamino)-2-nitroethenethiol

(E)-1-(methylamino)-2-nitroethenethiol (PubChem CID 10887958) has the molecular formula C3H6N2O2S and a molecular weight of 134.16 g/mol. Its IUPAC name is (E)-1-(methylamino)-2-nitroethenethiol.

Molecular Properties

Compound Name(E)-1-(methylamino)-2-nitroethenethiol
PubChem CID10887958
Molecular FormulaC3H6N2O2S
Molecular Weight134.16 g/mol
Exact Mass134.01
IUPAC Name(E)-1-(methylamino)-2-nitroethenethiol
SMILESCN/C(S)=C\[N+](=O)[O-]
InChIInChI=1S/C3H6N2O2S/c1-4-3(8)2-5(6)7/h2,4,8H,1H3/b3-2+
InChIKeyAWIPEJUHEWZAMX-NSCUHMNNSA-N
XLogP0.21
TPSA55.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.16
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(methylamino)-2-nitroethenethiol?
The IUPAC name of (E)-1-(methylamino)-2-nitroethenethiol (CID 10887958) is (E)-1-(methylamino)-2-nitroethenethiol.
What is the SMILES notation for (E)-1-(methylamino)-2-nitroethenethiol?
The canonical SMILES for (E)-1-(methylamino)-2-nitroethenethiol is CN/C(S)=C\[N+](=O)[O-].
What is the InChIKey of (E)-1-(methylamino)-2-nitroethenethiol?
The InChIKey is AWIPEJUHEWZAMX-NSCUHMNNSA-N. The full InChI is InChI=1S/C3H6N2O2S/c1-4-3(8)2-5(6)7/h2,4,8H,1H3/b3-2+.
What are the key properties of (E)-1-(methylamino)-2-nitroethenethiol?
(E)-1-(methylamino)-2-nitroethenethiol has a molecular weight of 134.16 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(methylamino)-2-nitroethenethiol is sourced from PubChem (CID 10887958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).