CID 155726975

C9H14BNS2 — CID 155726975

IUPAC—
SMILES[B]C(C)CCSS/C(C=C)=N/C=C
InChIInChI=1S/C9H14BNS2/c1-4-9(11-5-2)13-12-7-6-8(3)10/h4-5,8H,1-2,6-7H2,3H3/b11-9+
InChIKeyGPHXUXYRSFNIIU-PKNBQFBNSA-N
MW211.16 g/mol
LogP3.46
Rot. Bonds6

About CID 155726975

CID 155726975 (PubChem CID 155726975) has the molecular formula C9H14BNS2 and a molecular weight of 211.16 g/mol.

Molecular Properties

Compound NameCID 155726975
PubChem CID155726975
Molecular FormulaC9H14BNS2
Molecular Weight211.16 g/mol
Exact Mass211.07
IUPAC Name—
SMILES[B]C(C)CCSS/C(C=C)=N/C=C
InChIInChI=1S/C9H14BNS2/c1-4-9(11-5-2)13-12-7-6-8(3)10/h4-5,8H,1-2,6-7H2,3H3/b11-9+
InChIKeyGPHXUXYRSFNIIU-PKNBQFBNSA-N
XLogP3.46
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.16
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze CID 155726975 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 155726975?
The IUPAC name of CID 155726975 (CID 155726975) is not available.
What is the SMILES notation for CID 155726975?
The canonical SMILES for CID 155726975 is [B]C(C)CCSS/C(C=C)=N/C=C.
What is the InChIKey of CID 155726975?
The InChIKey is GPHXUXYRSFNIIU-PKNBQFBNSA-N. The full InChI is InChI=1S/C9H14BNS2/c1-4-9(11-5-2)13-12-7-6-8(3)10/h4-5,8H,1-2,6-7H2,3H3/b11-9+.
What are the key properties of CID 155726975?
CID 155726975 has a molecular weight of 211.16 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155726975 is sourced from PubChem (CID 155726975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).