CID 142776854

C4H12N2O3S — CID 142776854

IUPAC—
SMILESC1COCC[NH2+]1.NS(=O)[O-]
InChIInChI=1S/C4H9NO.H3NO2S/c1-3-6-4-2-5-1;1-4(2)3/h5H,1-4H2;1H2,(H,2,3)
InChIKeyQXZXDSPZLZNHPH-UHFFFAOYSA-N
MW168.22 g/mol
LogP-2.68
Rot. Bonds

About CID 142776854

CID 142776854 (PubChem CID 142776854) has the molecular formula C4H12N2O3S and a molecular weight of 168.22 g/mol.

Molecular Properties

Compound NameCID 142776854
PubChem CID142776854
Molecular FormulaC4H12N2O3S
Molecular Weight168.22 g/mol
Exact Mass168.06
IUPAC Name—
SMILESC1COCC[NH2+]1.NS(=O)[O-]
InChIInChI=1S/C4H9NO.H3NO2S/c1-3-6-4-2-5-1;1-4(2)3/h5H,1-4H2;1H2,(H,2,3)
InChIKeyQXZXDSPZLZNHPH-UHFFFAOYSA-N
XLogP-2.68
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 5-2.68
H-Bond Donors ≤ 52
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 142776854?
The IUPAC name of CID 142776854 (CID 142776854) is not available.
What is the SMILES notation for CID 142776854?
The canonical SMILES for CID 142776854 is C1COCC[NH2+]1.NS(=O)[O-].
What is the InChIKey of CID 142776854?
The InChIKey is QXZXDSPZLZNHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO.H3NO2S/c1-3-6-4-2-5-1;1-4(2)3/h5H,1-4H2;1H2,(H,2,3).
What are the key properties of CID 142776854?
CID 142776854 has a molecular weight of 168.22 g/mol, XLogP of -2.68, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142776854 is sourced from PubChem (CID 142776854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).