2-nitroethanesulfinyl chloride

C2H4ClNO3S — CID 165461475

IUPAC2-nitroethanesulfinyl chloride
SMILESO=[N+]([O-])CCS(=O)Cl
InChIInChI=1S/C2H4ClNO3S/c3-8(7)2-1-4(5)6/h1-2H2
InChIKeyMUIXNKDQLMFYEO-UHFFFAOYSA-N
MW157.58 g/mol
LogP0.17
Rot. Bonds3

About 2-nitroethanesulfinyl chloride

2-nitroethanesulfinyl chloride (PubChem CID 165461475) has the molecular formula C2H4ClNO3S and a molecular weight of 157.58 g/mol. Its IUPAC name is 2-nitroethanesulfinyl chloride.

Molecular Properties

Compound Name2-nitroethanesulfinyl chloride
PubChem CID165461475
Molecular FormulaC2H4ClNO3S
Molecular Weight157.58 g/mol
Exact Mass156.96
IUPAC Name2-nitroethanesulfinyl chloride
SMILESO=[N+]([O-])CCS(=O)Cl
InChIInChI=1S/C2H4ClNO3S/c3-8(7)2-1-4(5)6/h1-2H2
InChIKeyMUIXNKDQLMFYEO-UHFFFAOYSA-N
XLogP0.17
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.58
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-nitroethanesulfinyl chloride with MolForge

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

Launch Full Analysis

Related Compounds

[(S)-2-nitroethylsulfinyl]cyclohexane
CID 125480175
1-nitro-2-(sulfinatoamino)ethane
CID 91512243
1,13-dinitrotridecane
CID 19902714
1-nitro-2-(sulfinoamino)ethane
CID 91512244
1,1,1-trichloro-3-nitropropane
CID 22061819
sodium 2-nitroethanolate
CID 15264148
CID 59919457
CID 59919457
CID 175902819
CID 175902819
3-nitropropyl hydrogen sulfite
CID 174785156
beryllium dinitrate
CID 26126
1-nitroethane;1-nitropropane
CID 19873560
1,5-dinitropentan-3-one
CID 150801945

Frequently Asked Questions

What is the IUPAC name of 2-nitroethanesulfinyl chloride?
The IUPAC name of 2-nitroethanesulfinyl chloride (CID 165461475) is 2-nitroethanesulfinyl chloride.
What is the SMILES notation for 2-nitroethanesulfinyl chloride?
The canonical SMILES for 2-nitroethanesulfinyl chloride is O=[N+]([O-])CCS(=O)Cl.
What is the InChIKey of 2-nitroethanesulfinyl chloride?
The InChIKey is MUIXNKDQLMFYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4ClNO3S/c3-8(7)2-1-4(5)6/h1-2H2.
What are the key properties of 2-nitroethanesulfinyl chloride?
2-nitroethanesulfinyl chloride has a molecular weight of 157.58 g/mol, XLogP of 0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroethanesulfinyl chloride is sourced from PubChem (CID 165461475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).