CID 118536399

C6H11N2O3S- — CID 118536399

IUPAC—
SMILESC=CN1CCCC1=O.NS(=O)[O-]
InChIInChI=1S/C6H9NO.H3NO2S/c1-2-7-5-3-4-6(7)8;1-4(2)3/h2H,1,3-5H2;1H2,(H,2,3)/p-1
InChIKeyQPKZNAPALCZQRF-UHFFFAOYSA-M
MW191.23 g/mol
LogP-0.51
Rot. Bonds1

About CID 118536399

CID 118536399 (PubChem CID 118536399) has the molecular formula C6H11N2O3S- and a molecular weight of 191.23 g/mol.

Molecular Properties

Compound NameCID 118536399
PubChem CID118536399
Molecular FormulaC6H11N2O3S-
Molecular Weight191.23 g/mol
Exact Mass191.05
IUPAC Name—
SMILESC=CN1CCCC1=O.NS(=O)[O-]
InChIInChI=1S/C6H9NO.H3NO2S/c1-2-7-5-3-4-6(7)8;1-4(2)3/h2H,1,3-5H2;1H2,(H,2,3)/p-1
InChIKeyQPKZNAPALCZQRF-UHFFFAOYSA-M
XLogP-0.51
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 CID 118536399?
The IUPAC name of CID 118536399 (CID 118536399) is not available.
What is the SMILES notation for CID 118536399?
The canonical SMILES for CID 118536399 is C=CN1CCCC1=O.NS(=O)[O-].
What is the InChIKey of CID 118536399?
The InChIKey is QPKZNAPALCZQRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9NO.H3NO2S/c1-2-7-5-3-4-6(7)8;1-4(2)3/h2H,1,3-5H2;1H2,(H,2,3)/p-1.
What are the key properties of CID 118536399?
CID 118536399 has a molecular weight of 191.23 g/mol, XLogP of -0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118536399 is sourced from PubChem (CID 118536399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).