1-methylsulfonyl-2-nitroethane

C3H7NO4S — CID 139904886

IUPAC1-methylsulfonyl-2-nitroethane
SMILESCS(=O)(=O)CC[N+](=O)[O-]
InChIInChI=1S/C3H7NO4S/c1-9(7,8)3-2-4(5)6/h2-3H2,1H3
InChIKeyBFCRKRMSJVWBIP-UHFFFAOYSA-N
MW153.16 g/mol
LogP-0.69
Rot. Bonds3

About 1-methylsulfonyl-2-nitroethane

1-methylsulfonyl-2-nitroethane (PubChem CID 139904886) has the molecular formula C3H7NO4S and a molecular weight of 153.16 g/mol. Its IUPAC name is 1-methylsulfonyl-2-nitroethane.

Molecular Properties

Compound Name1-methylsulfonyl-2-nitroethane
PubChem CID139904886
Molecular FormulaC3H7NO4S
Molecular Weight153.16 g/mol
Exact Mass153.01
IUPAC Name1-methylsulfonyl-2-nitroethane
SMILESCS(=O)(=O)CC[N+](=O)[O-]
InChIInChI=1S/C3H7NO4S/c1-9(7,8)3-2-4(5)6/h2-3H2,1H3
InChIKeyBFCRKRMSJVWBIP-UHFFFAOYSA-N
XLogP-0.69
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.16
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-2-nitroethane?
The IUPAC name of 1-methylsulfonyl-2-nitroethane (CID 139904886) is 1-methylsulfonyl-2-nitroethane.
What is the SMILES notation for 1-methylsulfonyl-2-nitroethane?
The canonical SMILES for 1-methylsulfonyl-2-nitroethane is CS(=O)(=O)CC[N+](=O)[O-].
What is the InChIKey of 1-methylsulfonyl-2-nitroethane?
The InChIKey is BFCRKRMSJVWBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO4S/c1-9(7,8)3-2-4(5)6/h2-3H2,1H3.
What are the key properties of 1-methylsulfonyl-2-nitroethane?
1-methylsulfonyl-2-nitroethane has a molecular weight of 153.16 g/mol, XLogP of -0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-2-nitroethane is sourced from PubChem (CID 139904886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).