CID 169266573

C8H6ClN2S- — CID 169266573

IUPAC—
SMILESC#[SH-]C#Cc1cc(C)nc(Cl)n1
InChIInChI=1S/C8H6ClN2S/c1-6-5-7(3-4-12-2)11-8(9)10-6/h2,5,12H,1H3/q-1
InChIKeyVHRDIDASYWUPCL-UHFFFAOYSA-N
MW197.67 g/mol
LogP1.15
Rot. Bonds

About CID 169266573

CID 169266573 (PubChem CID 169266573) has the molecular formula C8H6ClN2S- and a molecular weight of 197.67 g/mol.

Molecular Properties

Compound NameCID 169266573
PubChem CID169266573
Molecular FormulaC8H6ClN2S-
Molecular Weight197.67 g/mol
Exact Mass196.99
IUPAC Name—
SMILESC#[SH-]C#Cc1cc(C)nc(Cl)n1
InChIInChI=1S/C8H6ClN2S/c1-6-5-7(3-4-12-2)11-8(9)10-6/h2,5,12H,1H3/q-1
InChIKeyVHRDIDASYWUPCL-UHFFFAOYSA-N
XLogP1.15
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.67
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 169266573?
The IUPAC name of CID 169266573 (CID 169266573) is not available.
What is the SMILES notation for CID 169266573?
The canonical SMILES for CID 169266573 is C#[SH-]C#Cc1cc(C)nc(Cl)n1.
What is the InChIKey of CID 169266573?
The InChIKey is VHRDIDASYWUPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN2S/c1-6-5-7(3-4-12-2)11-8(9)10-6/h2,5,12H,1H3/q-1.
What are the key properties of CID 169266573?
CID 169266573 has a molecular weight of 197.67 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169266573 is sourced from PubChem (CID 169266573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).