CID 88578830

C9H12BNS — CID 88578830

IUPAC—
SMILES[B]C(C)/C=C\C(=C)C(=C)NC=S
InChIInChI=1S/C9H12BNS/c1-7(4-5-8(2)10)9(3)11-6-12/h4-6,8H,1,3H2,2H3,(H,11,12)/b5-4-
InChIKeyCTWPNDOWDUKXQM-PLNGDYQASA-N
MW177.08 g/mol
LogP2.14
Rot. Bonds5

About CID 88578830

CID 88578830 (PubChem CID 88578830) has the molecular formula C9H12BNS and a molecular weight of 177.08 g/mol.

Molecular Properties

Compound NameCID 88578830
PubChem CID88578830
Molecular FormulaC9H12BNS
Molecular Weight177.08 g/mol
Exact Mass177.08
IUPAC Name—
SMILES[B]C(C)/C=C\C(=C)C(=C)NC=S
InChIInChI=1S/C9H12BNS/c1-7(4-5-8(2)10)9(3)11-6-12/h4-6,8H,1,3H2,2H3,(H,11,12)/b5-4-
InChIKeyCTWPNDOWDUKXQM-PLNGDYQASA-N
XLogP2.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.08
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 88578830 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 88578830?
The IUPAC name of CID 88578830 (CID 88578830) is not available.
What is the SMILES notation for CID 88578830?
The canonical SMILES for CID 88578830 is [B]C(C)/C=C\C(=C)C(=C)NC=S.
What is the InChIKey of CID 88578830?
The InChIKey is CTWPNDOWDUKXQM-PLNGDYQASA-N. The full InChI is InChI=1S/C9H12BNS/c1-7(4-5-8(2)10)9(3)11-6-12/h4-6,8H,1,3H2,2H3,(H,11,12)/b5-4-.
What are the key properties of CID 88578830?
CID 88578830 has a molecular weight of 177.08 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88578830 is sourced from PubChem (CID 88578830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).