CID 175509052

C5H3N2O3S2- — CID 175509052

IUPAC—
SMILESO=[N+]([O-])c1cccnc1[S-](=O)=S
InChIInChI=1S/C5H3N2O3S2/c8-7(9)4-2-1-3-6-5(4)12(10)11/h1-3H/q-1
InChIKeyBMZBTYJPUOKMCI-UHFFFAOYSA-N
MW203.22 g/mol
LogP0.77
Rot. Bonds2

About CID 175509052

CID 175509052 (PubChem CID 175509052) has the molecular formula C5H3N2O3S2- and a molecular weight of 203.22 g/mol.

Molecular Properties

Compound NameCID 175509052
PubChem CID175509052
Molecular FormulaC5H3N2O3S2-
Molecular Weight203.22 g/mol
Exact Mass202.96
IUPAC Name—
SMILESO=[N+]([O-])c1cccnc1[S-](=O)=S
InChIInChI=1S/C5H3N2O3S2/c8-7(9)4-2-1-3-6-5(4)12(10)11/h1-3H/q-1
InChIKeyBMZBTYJPUOKMCI-UHFFFAOYSA-N
XLogP0.77
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 175509052?
The IUPAC name of CID 175509052 (CID 175509052) is not available.
What is the SMILES notation for CID 175509052?
The canonical SMILES for CID 175509052 is O=[N+]([O-])c1cccnc1[S-](=O)=S.
What is the InChIKey of CID 175509052?
The InChIKey is BMZBTYJPUOKMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N2O3S2/c8-7(9)4-2-1-3-6-5(4)12(10)11/h1-3H/q-1.
What are the key properties of CID 175509052?
CID 175509052 has a molecular weight of 203.22 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175509052 is sourced from PubChem (CID 175509052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).