1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pent-2-ene

C6H10NO4S- — CID 57291790

IUPAC1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pent-2-ene
SMILESCC(C)C=C(NS(=O)[O-])C(=O)O
InChIInChI=1S/C6H11NO4S/c1-4(2)3-5(6(8)9)7-12(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-1
InChIKeyRDXMSNQCROCXAK-UHFFFAOYSA-M
MW192.22 g/mol
LogP-0.01
Rot. Bonds4

About 1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pent-2-ene

1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pent-2-ene (PubChem CID 57291790) has the molecular formula C6H10NO4S- and a molecular weight of 192.22 g/mol. Its IUPAC name is 1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pent-2-ene.

Molecular Properties

Compound Name1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pent-2-ene
PubChem CID57291790
Molecular FormulaC6H10NO4S-
Molecular Weight192.22 g/mol
Exact Mass192.03
IUPAC Name1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pent-2-ene
SMILESCC(C)C=C(NS(=O)[O-])C(=O)O
InChIInChI=1S/C6H11NO4S/c1-4(2)3-5(6(8)9)7-12(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-1
InChIKeyRDXMSNQCROCXAK-UHFFFAOYSA-M
XLogP-0.01
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
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 1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pent-2-ene?
The IUPAC name of 1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pent-2-ene (CID 57291790) is 1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pent-2-ene.
What is the SMILES notation for 1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pent-2-ene?
The canonical SMILES for 1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pent-2-ene is CC(C)C=C(NS(=O)[O-])C(=O)O.
What is the InChIKey of 1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pent-2-ene?
The InChIKey is RDXMSNQCROCXAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11NO4S/c1-4(2)3-5(6(8)9)7-12(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-1.
What are the key properties of 1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pent-2-ene?
1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pent-2-ene has a molecular weight of 192.22 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pent-2-ene is sourced from PubChem (CID 57291790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).