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

C6H10ClNOS — CID 58684502

IUPAC2-(4-chlorocyclobut-2-en-1-yl)sulfinylethanamine
SMILESNCCS(=O)C1C=CC1Cl
InChIInChI=1S/C6H10ClNOS/c7-5-1-2-6(5)10(9)4-3-8/h1-2,5-6H,3-4,8H2
InChIKeyDVAWFSMLHNAHBY-UHFFFAOYSA-N
MW179.67 g/mol
LogP0.24
Rot. Bonds3

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

2-(4-chlorocyclobut-2-en-1-yl)sulfinylethanamine (PubChem CID 58684502) has the molecular formula C6H10ClNOS and a molecular weight of 179.67 g/mol. Its IUPAC name is 2-(4-chlorocyclobut-2-en-1-yl)sulfinylethanamine.

Molecular Properties

Compound Name2-(4-chlorocyclobut-2-en-1-yl)sulfinylethanamine
PubChem CID58684502
Molecular FormulaC6H10ClNOS
Molecular Weight179.67 g/mol
Exact Mass179.02
IUPAC Name2-(4-chlorocyclobut-2-en-1-yl)sulfinylethanamine
SMILESNCCS(=O)C1C=CC1Cl
InChIInChI=1S/C6H10ClNOS/c7-5-1-2-6(5)10(9)4-3-8/h1-2,5-6H,3-4,8H2
InChIKeyDVAWFSMLHNAHBY-UHFFFAOYSA-N
XLogP0.24
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.67
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-(4-Chlorocyclobut-2-en-1-yl)sulfonylethanamine
CID 58684185
3-(4-Chlorocyclobut-2-en-1-yl)sulfanylpropan-1-amine
CID 58684256
2-[(E)-3-chloroprop-2-enyl]sulfinylethanamine
CID 58684303
3-Cyclobut-2-en-1-ylsulfinylpropan-1-amine
CID 58684311
3-[(Z)-3-chloroprop-2-enyl]sulfinylpropan-1-amine
CID 58684483
3-(4-Chlorocyclobut-2-en-1-yl)sulfinylpropan-1-amine
CID 58684545
3-[(E)-3-chloroprop-2-enyl]sulfinylpropan-1-amine
CID 58684562
2-[(Z)-3-chloroprop-2-enyl]sulfinylethanamine
CID 58684622
2-(4-Chlorocyclobut-2-en-1-yl)sulfanylethanamine
CID 58684664
3-(4-Chlorocyclobut-2-en-1-yl)sulfonylpropan-1-amine
CID 58684816
2-Cyclobut-2-en-1-ylsulfinylethanamine
CID 58685086
3-(2-Chlorocyclobuten-1-yl)sulfinylpropan-1-amine
CID 91043783

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorocyclobut-2-en-1-yl)sulfinylethanamine?
The IUPAC name of 2-(4-chlorocyclobut-2-en-1-yl)sulfinylethanamine (CID 58684502) is 2-(4-chlorocyclobut-2-en-1-yl)sulfinylethanamine.
What is the SMILES notation for 2-(4-chlorocyclobut-2-en-1-yl)sulfinylethanamine?
The canonical SMILES for 2-(4-chlorocyclobut-2-en-1-yl)sulfinylethanamine is NCCS(=O)C1C=CC1Cl.
What is the InChIKey of 2-(4-chlorocyclobut-2-en-1-yl)sulfinylethanamine?
The InChIKey is DVAWFSMLHNAHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClNOS/c7-5-1-2-6(5)10(9)4-3-8/h1-2,5-6H,3-4,8H2.
What are the key properties of 2-(4-chlorocyclobut-2-en-1-yl)sulfinylethanamine?
2-(4-chlorocyclobut-2-en-1-yl)sulfinylethanamine has a molecular weight of 179.67 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorocyclobut-2-en-1-yl)sulfinylethanamine is sourced from PubChem (CID 58684502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).