1-methylsulfanyl-2-nitro-N-[2-(oxolan-3-yl)ethyl]ethenamine

C9H16N2O3S — CID 67621511

IUPAC1-methylsulfanyl-2-nitro-N-[2-(oxolan-3-yl)ethyl]ethenamine
SMILESCSC(=C[N+](=O)[O-])NCCC1CCOC1
InChIInChI=1S/C9H16N2O3S/c1-15-9(6-11(12)13)10-4-2-8-3-5-14-7-8/h6,8,10H,2-5,7H2,1H3
InChIKeySYXNAPFXQFAHBU-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.44
Rot. Bonds6

About 1-methylsulfanyl-2-nitro-N-[2-(oxolan-3-yl)ethyl]ethenamine

1-methylsulfanyl-2-nitro-N-[2-(oxolan-3-yl)ethyl]ethenamine (PubChem CID 67621511) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is 1-methylsulfanyl-2-nitro-N-[2-(oxolan-3-yl)ethyl]ethenamine.

Molecular Properties

Compound Name1-methylsulfanyl-2-nitro-N-[2-(oxolan-3-yl)ethyl]ethenamine
PubChem CID67621511
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name1-methylsulfanyl-2-nitro-N-[2-(oxolan-3-yl)ethyl]ethenamine
SMILESCSC(=C[N+](=O)[O-])NCCC1CCOC1
InChIInChI=1S/C9H16N2O3S/c1-15-9(6-11(12)13)10-4-2-8-3-5-14-7-8/h6,8,10H,2-5,7H2,1H3
InChIKeySYXNAPFXQFAHBU-UHFFFAOYSA-N
XLogP1.44
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-methylsulfanyl-2-nitro-N-[2-(oxolan-3-yl)ethyl]ethenamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-2-nitro-N-[2-(oxolan-3-yl)ethyl]ethenamine?
The IUPAC name of 1-methylsulfanyl-2-nitro-N-[2-(oxolan-3-yl)ethyl]ethenamine (CID 67621511) is 1-methylsulfanyl-2-nitro-N-[2-(oxolan-3-yl)ethyl]ethenamine.
What is the SMILES notation for 1-methylsulfanyl-2-nitro-N-[2-(oxolan-3-yl)ethyl]ethenamine?
The canonical SMILES for 1-methylsulfanyl-2-nitro-N-[2-(oxolan-3-yl)ethyl]ethenamine is CSC(=C[N+](=O)[O-])NCCC1CCOC1.
What is the InChIKey of 1-methylsulfanyl-2-nitro-N-[2-(oxolan-3-yl)ethyl]ethenamine?
The InChIKey is SYXNAPFXQFAHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-15-9(6-11(12)13)10-4-2-8-3-5-14-7-8/h6,8,10H,2-5,7H2,1H3.
What are the key properties of 1-methylsulfanyl-2-nitro-N-[2-(oxolan-3-yl)ethyl]ethenamine?
1-methylsulfanyl-2-nitro-N-[2-(oxolan-3-yl)ethyl]ethenamine has a molecular weight of 232.30 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-2-nitro-N-[2-(oxolan-3-yl)ethyl]ethenamine is sourced from PubChem (CID 67621511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).