CID 177336385

C8H7BN2S — CID 177336385

IUPAC—
SMILES[B]C(C)c1nc2cccnc2s1
InChIInChI=1S/C8H7BN2S/c1-5(9)7-11-6-3-2-4-10-8(6)12-7/h2-5H,1H3
InChIKeyMFTZBYUUUQUYAH-UHFFFAOYSA-N
MW174.04 g/mol
LogP1.92
Rot. Bonds1

About CID 177336385

CID 177336385 (PubChem CID 177336385) has the molecular formula C8H7BN2S and a molecular weight of 174.04 g/mol.

Molecular Properties

Compound NameCID 177336385
PubChem CID177336385
Molecular FormulaC8H7BN2S
Molecular Weight174.04 g/mol
Exact Mass174.04
IUPAC Name—
SMILES[B]C(C)c1nc2cccnc2s1
InChIInChI=1S/C8H7BN2S/c1-5(9)7-11-6-3-2-4-10-8(6)12-7/h2-5H,1H3
InChIKeyMFTZBYUUUQUYAH-UHFFFAOYSA-N
XLogP1.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.04
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 177336385?
The IUPAC name of CID 177336385 (CID 177336385) is not available.
What is the SMILES notation for CID 177336385?
The canonical SMILES for CID 177336385 is [B]C(C)c1nc2cccnc2s1.
What is the InChIKey of CID 177336385?
The InChIKey is MFTZBYUUUQUYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BN2S/c1-5(9)7-11-6-3-2-4-10-8(6)12-7/h2-5H,1H3.
What are the key properties of CID 177336385?
CID 177336385 has a molecular weight of 174.04 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177336385 is sourced from PubChem (CID 177336385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).