CID 167493590

C10H11BS — CID 167493590

IUPAC—
SMILES[B]c1cccc(SCCC=C)c1
InChIInChI=1S/C10H11BS/c1-2-3-7-12-10-6-4-5-9(11)8-10/h2,4-6,8H,1,3,7H2
InChIKeyAJXDXLXOBAVMDG-UHFFFAOYSA-N
MW174.08 g/mol
LogP2.15
Rot. Bonds4

About CID 167493590

CID 167493590 (PubChem CID 167493590) has the molecular formula C10H11BS and a molecular weight of 174.08 g/mol.

Molecular Properties

Compound NameCID 167493590
PubChem CID167493590
Molecular FormulaC10H11BS
Molecular Weight174.08 g/mol
Exact Mass174.07
IUPAC Name—
SMILES[B]c1cccc(SCCC=C)c1
InChIInChI=1S/C10H11BS/c1-2-3-7-12-10-6-4-5-9(11)8-10/h2,4-6,8H,1,3,7H2
InChIKeyAJXDXLXOBAVMDG-UHFFFAOYSA-N
XLogP2.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.08
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167493590?
The IUPAC name of CID 167493590 (CID 167493590) is not available.
What is the SMILES notation for CID 167493590?
The canonical SMILES for CID 167493590 is [B]c1cccc(SCCC=C)c1.
What is the InChIKey of CID 167493590?
The InChIKey is AJXDXLXOBAVMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BS/c1-2-3-7-12-10-6-4-5-9(11)8-10/h2,4-6,8H,1,3,7H2.
What are the key properties of CID 167493590?
CID 167493590 has a molecular weight of 174.08 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167493590 is sourced from PubChem (CID 167493590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).