(2S)-1,4-dihydroxy-1,4-dioxo-2-(sulfinatoamino)butane

C4H6NO6S- — CID 174452420

IUPAC(2S)-1,4-dihydroxy-1,4-dioxo-2-(sulfinatoamino)butane
SMILESO=C(O)C[C@H](NS(=O)[O-])C(=O)O
InChIInChI=1S/C4H7NO6S/c6-3(7)1-2(4(8)9)5-12(10)11/h2,5H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-1/t2-/m0/s1
InChIKeySSXLSQJPPSJYGN-REOHCLBHSA-M
MW196.16 g/mol
LogP-1.70
Rot. Bonds5

About (2S)-1,4-dihydroxy-1,4-dioxo-2-(sulfinatoamino)butane

(2S)-1,4-dihydroxy-1,4-dioxo-2-(sulfinatoamino)butane (PubChem CID 174452420) has the molecular formula C4H6NO6S- and a molecular weight of 196.16 g/mol. Its IUPAC name is (2S)-1,4-dihydroxy-1,4-dioxo-2-(sulfinatoamino)butane.

Molecular Properties

Compound Name(2S)-1,4-dihydroxy-1,4-dioxo-2-(sulfinatoamino)butane
PubChem CID174452420
Molecular FormulaC4H6NO6S-
Molecular Weight196.16 g/mol
Exact Mass195.99
IUPAC Name(2S)-1,4-dihydroxy-1,4-dioxo-2-(sulfinatoamino)butane
SMILESO=C(O)C[C@H](NS(=O)[O-])C(=O)O
InChIInChI=1S/C4H7NO6S/c6-3(7)1-2(4(8)9)5-12(10)11/h2,5H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-1/t2-/m0/s1
InChIKeySSXLSQJPPSJYGN-REOHCLBHSA-M
XLogP-1.70
TPSA126.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-1.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,4-dihydroxy-1,4-dioxo-2-(sulfinatoamino)butane?
The IUPAC name of (2S)-1,4-dihydroxy-1,4-dioxo-2-(sulfinatoamino)butane (CID 174452420) is (2S)-1,4-dihydroxy-1,4-dioxo-2-(sulfinatoamino)butane.
What is the SMILES notation for (2S)-1,4-dihydroxy-1,4-dioxo-2-(sulfinatoamino)butane?
The canonical SMILES for (2S)-1,4-dihydroxy-1,4-dioxo-2-(sulfinatoamino)butane is O=C(O)C[C@H](NS(=O)[O-])C(=O)O.
What is the InChIKey of (2S)-1,4-dihydroxy-1,4-dioxo-2-(sulfinatoamino)butane?
The InChIKey is SSXLSQJPPSJYGN-REOHCLBHSA-M. The full InChI is InChI=1S/C4H7NO6S/c6-3(7)1-2(4(8)9)5-12(10)11/h2,5H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-1/t2-/m0/s1.
What are the key properties of (2S)-1,4-dihydroxy-1,4-dioxo-2-(sulfinatoamino)butane?
(2S)-1,4-dihydroxy-1,4-dioxo-2-(sulfinatoamino)butane has a molecular weight of 196.16 g/mol, XLogP of -1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,4-dihydroxy-1,4-dioxo-2-(sulfinatoamino)butane is sourced from PubChem (CID 174452420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).