CID 170710403

C9H18BO2PS3 — CID 170710403

IUPAC—
SMILES[B]CCCOP(S)OC1C(C)SSC1(C)C
InChIInChI=1S/C9H18BO2PS3/c1-7-8(9(2,3)16-15-7)12-13(14)11-6-4-5-10/h7-8,14H,4-6H2,1-3H3
InChIKeyRTVVIHHQUHCUSG-UHFFFAOYSA-N
MW296.23 g/mol
LogP4.08
Rot. Bonds6

About CID 170710403

CID 170710403 (PubChem CID 170710403) has the molecular formula C9H18BO2PS3 and a molecular weight of 296.23 g/mol.

Molecular Properties

Compound NameCID 170710403
PubChem CID170710403
Molecular FormulaC9H18BO2PS3
Molecular Weight296.23 g/mol
Exact Mass296.03
IUPAC Name—
SMILES[B]CCCOP(S)OC1C(C)SSC1(C)C
InChIInChI=1S/C9H18BO2PS3/c1-7-8(9(2,3)16-15-7)12-13(14)11-6-4-5-10/h7-8,14H,4-6H2,1-3H3
InChIKeyRTVVIHHQUHCUSG-UHFFFAOYSA-N
XLogP4.08
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 170710403 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 170710403?
The IUPAC name of CID 170710403 (CID 170710403) is not available.
What is the SMILES notation for CID 170710403?
The canonical SMILES for CID 170710403 is [B]CCCOP(S)OC1C(C)SSC1(C)C.
What is the InChIKey of CID 170710403?
The InChIKey is RTVVIHHQUHCUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BO2PS3/c1-7-8(9(2,3)16-15-7)12-13(14)11-6-4-5-10/h7-8,14H,4-6H2,1-3H3.
What are the key properties of CID 170710403?
CID 170710403 has a molecular weight of 296.23 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170710403 is sourced from PubChem (CID 170710403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).