CID 153075735

C7H4BClN2S2 — CID 153075735

IUPAC—
SMILES[B]CSc1nc(Cl)c2sccc2n1
InChIInChI=1S/C7H4BClN2S2/c8-3-13-7-10-4-1-2-12-5(4)6(9)11-7/h1-2H,3H2
InChIKeyAGILUOFTVGIGEX-UHFFFAOYSA-N
MW226.52 g/mol
LogP2.56
Rot. Bonds2

About CID 153075735

CID 153075735 (PubChem CID 153075735) has the molecular formula C7H4BClN2S2 and a molecular weight of 226.52 g/mol.

Molecular Properties

Compound NameCID 153075735
PubChem CID153075735
Molecular FormulaC7H4BClN2S2
Molecular Weight226.52 g/mol
Exact Mass225.96
IUPAC Name—
SMILES[B]CSc1nc(Cl)c2sccc2n1
InChIInChI=1S/C7H4BClN2S2/c8-3-13-7-10-4-1-2-12-5(4)6(9)11-7/h1-2H,3H2
InChIKeyAGILUOFTVGIGEX-UHFFFAOYSA-N
XLogP2.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.52
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 153075735?
The IUPAC name of CID 153075735 (CID 153075735) is not available.
What is the SMILES notation for CID 153075735?
The canonical SMILES for CID 153075735 is [B]CSc1nc(Cl)c2sccc2n1.
What is the InChIKey of CID 153075735?
The InChIKey is AGILUOFTVGIGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BClN2S2/c8-3-13-7-10-4-1-2-12-5(4)6(9)11-7/h1-2H,3H2.
What are the key properties of CID 153075735?
CID 153075735 has a molecular weight of 226.52 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153075735 is sourced from PubChem (CID 153075735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).