CID 175769344

C9H6ClN3NaS — CID 175769344

IUPAC—
SMILESCn1nc2ccc(S)c(Cl)c2c1C#N.[Na]
InChIInChI=1S/C9H6ClN3S.Na/c1-13-6(4-11)8-5(12-13)2-3-7(14)9(8)10;/h2-3,14H,1H3;
InChIKeyVWMXOIXHIGWSIN-UHFFFAOYSA-N
MW246.68 g/mol
LogP2.01
Rot. Bonds

About CID 175769344

CID 175769344 (PubChem CID 175769344) has the molecular formula C9H6ClN3NaS and a molecular weight of 246.68 g/mol.

Molecular Properties

Compound NameCID 175769344
PubChem CID175769344
Molecular FormulaC9H6ClN3NaS
Molecular Weight246.68 g/mol
Exact Mass245.99
IUPAC Name—
SMILESCn1nc2ccc(S)c(Cl)c2c1C#N.[Na]
InChIInChI=1S/C9H6ClN3S.Na/c1-13-6(4-11)8-5(12-13)2-3-7(14)9(8)10;/h2-3,14H,1H3;
InChIKeyVWMXOIXHIGWSIN-UHFFFAOYSA-N
XLogP2.01
TPSA41.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.68
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 175769344?
The IUPAC name of CID 175769344 (CID 175769344) is not available.
What is the SMILES notation for CID 175769344?
The canonical SMILES for CID 175769344 is Cn1nc2ccc(S)c(Cl)c2c1C#N.[Na].
What is the InChIKey of CID 175769344?
The InChIKey is VWMXOIXHIGWSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3S.Na/c1-13-6(4-11)8-5(12-13)2-3-7(14)9(8)10;/h2-3,14H,1H3;.
What are the key properties of CID 175769344?
CID 175769344 has a molecular weight of 246.68 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175769344 is sourced from PubChem (CID 175769344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).