1-methylsulfanyl-1-nitroethane

C3H7NO2S — CID 54371752

IUPAC1-methylsulfanyl-1-nitroethane
SMILESCSC(C)[N+](=O)[O-]
InChIInChI=1S/C3H7NO2S/c1-3(7-2)4(5)6/h3H,1-2H3
InChIKeyUTRPMAHQDJDQRD-UHFFFAOYSA-N
MW121.16 g/mol
LogP0.97
Rot. Bonds2

About 1-methylsulfanyl-1-nitroethane

1-methylsulfanyl-1-nitroethane (PubChem CID 54371752) has the molecular formula C3H7NO2S and a molecular weight of 121.16 g/mol. Its IUPAC name is 1-methylsulfanyl-1-nitroethane.

Molecular Properties

Compound Name1-methylsulfanyl-1-nitroethane
PubChem CID54371752
Molecular FormulaC3H7NO2S
Molecular Weight121.16 g/mol
Exact Mass121.02
IUPAC Name1-methylsulfanyl-1-nitroethane
SMILESCSC(C)[N+](=O)[O-]
InChIInChI=1S/C3H7NO2S/c1-3(7-2)4(5)6/h3H,1-2H3
InChIKeyUTRPMAHQDJDQRD-UHFFFAOYSA-N
XLogP0.97
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.16
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 1-methylsulfanyl-1-nitroethane 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-1-nitroethane?
The IUPAC name of 1-methylsulfanyl-1-nitroethane (CID 54371752) is 1-methylsulfanyl-1-nitroethane.
What is the SMILES notation for 1-methylsulfanyl-1-nitroethane?
The canonical SMILES for 1-methylsulfanyl-1-nitroethane is CSC(C)[N+](=O)[O-].
What is the InChIKey of 1-methylsulfanyl-1-nitroethane?
The InChIKey is UTRPMAHQDJDQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO2S/c1-3(7-2)4(5)6/h3H,1-2H3.
What are the key properties of 1-methylsulfanyl-1-nitroethane?
1-methylsulfanyl-1-nitroethane has a molecular weight of 121.16 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-1-nitroethane is sourced from PubChem (CID 54371752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).