CID 23049625

C6H17N2O2S- — CID 23049625

IUPAC—
SMILESCCN(CC)CC.NS(=O)[O-]
InChIInChI=1S/C6H15N.H3NO2S/c1-4-7(5-2)6-3;1-4(2)3/h4-6H2,1-3H3;1H2,(H,2,3)/p-1
InChIKeyPTLIYIPVUKMEEO-UHFFFAOYSA-M
MW181.28 g/mol
LogP0.09
Rot. Bonds3

About CID 23049625

CID 23049625 (PubChem CID 23049625) has the molecular formula C6H17N2O2S- and a molecular weight of 181.28 g/mol.

Molecular Properties

Compound NameCID 23049625
PubChem CID23049625
Molecular FormulaC6H17N2O2S-
Molecular Weight181.28 g/mol
Exact Mass181.10
IUPAC Name—
SMILESCCN(CC)CC.NS(=O)[O-]
InChIInChI=1S/C6H15N.H3NO2S/c1-4-7(5-2)6-3;1-4(2)3/h4-6H2,1-3H3;1H2,(H,2,3)/p-1
InChIKeyPTLIYIPVUKMEEO-UHFFFAOYSA-M
XLogP0.09
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 50.09
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 23049625?
The IUPAC name of CID 23049625 (CID 23049625) is not available.
What is the SMILES notation for CID 23049625?
The canonical SMILES for CID 23049625 is CCN(CC)CC.NS(=O)[O-].
What is the InChIKey of CID 23049625?
The InChIKey is PTLIYIPVUKMEEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H15N.H3NO2S/c1-4-7(5-2)6-3;1-4(2)3/h4-6H2,1-3H3;1H2,(H,2,3)/p-1.
What are the key properties of CID 23049625?
CID 23049625 has a molecular weight of 181.28 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23049625 is sourced from PubChem (CID 23049625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).