CID 21119592

C6H8NO2S2- — CID 21119592

IUPAC—
SMILESNS(=O)[O-].Sc1ccccc1
InChIInChI=1S/C6H6S.H3NO2S/c7-6-4-2-1-3-5-6;1-4(2)3/h1-5,7H;1H2,(H,2,3)/p-1
InChIKeyIKPDMERDBUYPKB-UHFFFAOYSA-M
MW190.27 g/mol
LogP0.71
Rot. Bonds

About CID 21119592

CID 21119592 (PubChem CID 21119592) has the molecular formula C6H8NO2S2- and a molecular weight of 190.27 g/mol.

Molecular Properties

Compound NameCID 21119592
PubChem CID21119592
Molecular FormulaC6H8NO2S2-
Molecular Weight190.27 g/mol
Exact Mass190.00
IUPAC Name—
SMILESNS(=O)[O-].Sc1ccccc1
InChIInChI=1S/C6H6S.H3NO2S/c7-6-4-2-1-3-5-6;1-4(2)3/h1-5,7H;1H2,(H,2,3)/p-1
InChIKeyIKPDMERDBUYPKB-UHFFFAOYSA-M
XLogP0.71
TPSA66.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 21119592?
The IUPAC name of CID 21119592 (CID 21119592) is not available.
What is the SMILES notation for CID 21119592?
The canonical SMILES for CID 21119592 is NS(=O)[O-].Sc1ccccc1.
What is the InChIKey of CID 21119592?
The InChIKey is IKPDMERDBUYPKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6S.H3NO2S/c7-6-4-2-1-3-5-6;1-4(2)3/h1-5,7H;1H2,(H,2,3)/p-1.
What are the key properties of CID 21119592?
CID 21119592 has a molecular weight of 190.27 g/mol, XLogP of 0.71, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21119592 is sourced from PubChem (CID 21119592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).