2-(but-2-enoylamino)ethanesulfinate

C6H10NO3S- — CID 89323019

IUPAC2-(but-2-enoylamino)ethanesulfinate
SMILESCC=CC(=O)NCCS(=O)[O-]
InChIInChI=1S/C6H11NO3S/c1-2-3-6(8)7-4-5-11(9)10/h2-3H,4-5H2,1H3,(H,7,8)(H,9,10)/p-1
InChIKeyZWABXHHXFYTLSC-UHFFFAOYSA-M
MW176.22 g/mol
LogP-0.44
Rot. Bonds4

About 2-(but-2-enoylamino)ethanesulfinate

2-(but-2-enoylamino)ethanesulfinate (PubChem CID 89323019) has the molecular formula C6H10NO3S- and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-(but-2-enoylamino)ethanesulfinate.

Molecular Properties

Compound Name2-(but-2-enoylamino)ethanesulfinate
PubChem CID89323019
Molecular FormulaC6H10NO3S-
Molecular Weight176.22 g/mol
Exact Mass176.04
IUPAC Name2-(but-2-enoylamino)ethanesulfinate
SMILESCC=CC(=O)NCCS(=O)[O-]
InChIInChI=1S/C6H11NO3S/c1-2-3-6(8)7-4-5-11(9)10/h2-3H,4-5H2,1H3,(H,7,8)(H,9,10)/p-1
InChIKeyZWABXHHXFYTLSC-UHFFFAOYSA-M
XLogP-0.44
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(but-2-enoylamino)ethanesulfinate?
The IUPAC name of 2-(but-2-enoylamino)ethanesulfinate (CID 89323019) is 2-(but-2-enoylamino)ethanesulfinate.
What is the SMILES notation for 2-(but-2-enoylamino)ethanesulfinate?
The canonical SMILES for 2-(but-2-enoylamino)ethanesulfinate is CC=CC(=O)NCCS(=O)[O-].
What is the InChIKey of 2-(but-2-enoylamino)ethanesulfinate?
The InChIKey is ZWABXHHXFYTLSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11NO3S/c1-2-3-6(8)7-4-5-11(9)10/h2-3H,4-5H2,1H3,(H,7,8)(H,9,10)/p-1.
What are the key properties of 2-(but-2-enoylamino)ethanesulfinate?
2-(but-2-enoylamino)ethanesulfinate has a molecular weight of 176.22 g/mol, XLogP of -0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-2-enoylamino)ethanesulfinate is sourced from PubChem (CID 89323019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).