2-(4-chlorocyclobut-2-en-1-yl)sulfonylethanamine

C6H10ClNO2S — CID 58684185

IUPAC2-(4-chlorocyclobut-2-en-1-yl)sulfonylethanamine
SMILESNCCS(=O)(=O)C1C=CC1Cl
InChIInChI=1S/C6H10ClNO2S/c7-5-1-2-6(5)11(9,10)4-3-8/h1-2,5-6H,3-4,8H2
InChIKeyISOSPTDRHFNZSK-UHFFFAOYSA-N
MW195.67 g/mol
LogP-0.09
Rot. Bonds3

About 2-(4-chlorocyclobut-2-en-1-yl)sulfonylethanamine

2-(4-chlorocyclobut-2-en-1-yl)sulfonylethanamine (PubChem CID 58684185) has the molecular formula C6H10ClNO2S and a molecular weight of 195.67 g/mol. Its IUPAC name is 2-(4-chlorocyclobut-2-en-1-yl)sulfonylethanamine.

Molecular Properties

Compound Name2-(4-chlorocyclobut-2-en-1-yl)sulfonylethanamine
PubChem CID58684185
Molecular FormulaC6H10ClNO2S
Molecular Weight195.67 g/mol
Exact Mass195.01
IUPAC Name2-(4-chlorocyclobut-2-en-1-yl)sulfonylethanamine
SMILESNCCS(=O)(=O)C1C=CC1Cl
InChIInChI=1S/C6H10ClNO2S/c7-5-1-2-6(5)11(9,10)4-3-8/h1-2,5-6H,3-4,8H2
InChIKeyISOSPTDRHFNZSK-UHFFFAOYSA-N
XLogP-0.09
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.67
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-3-chloroprop-2-enyl]sulfonylpropan-1-amine
CID 58684110
2-Cyclobut-2-en-1-ylsulfonylethanamine
CID 58684138
3-(4-Chlorocyclobut-2-en-1-yl)sulfanylpropan-1-amine
CID 58684256
2-(4-Chlorocyclobut-2-en-1-yl)sulfinylethanamine
CID 58684502
3-(4-Chlorocyclobut-2-en-1-yl)sulfinylpropan-1-amine
CID 58684545
2-[(E)-3-chloroprop-2-enyl]sulfonylethanamine
CID 58684550
2-(4-Chlorocyclobut-2-en-1-yl)sulfanylethanamine
CID 58684664
3-(4-Chlorocyclobut-2-en-1-yl)sulfonylpropan-1-amine
CID 58684816
3-[(Z)-3-chloroprop-2-enyl]sulfonylpropan-1-amine
CID 58685012
3-Cyclobut-2-en-1-ylsulfonylpropan-1-amine
CID 58685023
2-[(Z)-3-chloroprop-2-enyl]sulfonylethanamine
CID 58685034
3-(3-Chloroprop-2-enylsulfonyl)propan-1-amine
CID 72390945

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorocyclobut-2-en-1-yl)sulfonylethanamine?
The IUPAC name of 2-(4-chlorocyclobut-2-en-1-yl)sulfonylethanamine (CID 58684185) is 2-(4-chlorocyclobut-2-en-1-yl)sulfonylethanamine.
What is the SMILES notation for 2-(4-chlorocyclobut-2-en-1-yl)sulfonylethanamine?
The canonical SMILES for 2-(4-chlorocyclobut-2-en-1-yl)sulfonylethanamine is NCCS(=O)(=O)C1C=CC1Cl.
What is the InChIKey of 2-(4-chlorocyclobut-2-en-1-yl)sulfonylethanamine?
The InChIKey is ISOSPTDRHFNZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClNO2S/c7-5-1-2-6(5)11(9,10)4-3-8/h1-2,5-6H,3-4,8H2.
What are the key properties of 2-(4-chlorocyclobut-2-en-1-yl)sulfonylethanamine?
2-(4-chlorocyclobut-2-en-1-yl)sulfonylethanamine has a molecular weight of 195.67 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorocyclobut-2-en-1-yl)sulfonylethanamine is sourced from PubChem (CID 58684185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).