CID 131842500

C11H8NaS2 — CID 131842500

IUPAC—
SMILESS=C(S)c1cccc2ccccc12.[Na]
InChIInChI=1S/C11H8S2.Na/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;/h1-7H,(H,12,13);
InChIKeyOTDIHIWHYOVMPN-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.06
Rot. Bonds1

About CID 131842500

CID 131842500 (PubChem CID 131842500) has the molecular formula C11H8NaS2 and a molecular weight of 227.31 g/mol.

Molecular Properties

Compound NameCID 131842500
PubChem CID131842500
Molecular FormulaC11H8NaS2
Molecular Weight227.31 g/mol
Exact Mass227.00
IUPAC Name—
SMILESS=C(S)c1cccc2ccccc12.[Na]
InChIInChI=1S/C11H8S2.Na/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;/h1-7H,(H,12,13);
InChIKeyOTDIHIWHYOVMPN-UHFFFAOYSA-N
XLogP3.06
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', '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 131842500?
The IUPAC name of CID 131842500 (CID 131842500) is not available.
What is the SMILES notation for CID 131842500?
The canonical SMILES for CID 131842500 is S=C(S)c1cccc2ccccc12.[Na].
What is the InChIKey of CID 131842500?
The InChIKey is OTDIHIWHYOVMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8S2.Na/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;/h1-7H,(H,12,13);.
What are the key properties of CID 131842500?
CID 131842500 has a molecular weight of 227.31 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131842500 is sourced from PubChem (CID 131842500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).