CID 56845958

C5H11BS- — CID 56845958

IUPAC—
SMILES[B-]SCCC(C)C
InChIInChI=1S/C5H11BS/c1-5(2)3-4-7-6/h5H,3-4H2,1-2H3/q-1
InChIKeyFIHGDVMJPZJZQE-UHFFFAOYSA-N
MW114.02 g/mol
LogP1.85
Rot. Bonds3

About CID 56845958

CID 56845958 (PubChem CID 56845958) has the molecular formula C5H11BS- and a molecular weight of 114.02 g/mol.

Molecular Properties

Compound NameCID 56845958
PubChem CID56845958
Molecular FormulaC5H11BS-
Molecular Weight114.02 g/mol
Exact Mass114.07
IUPAC Name—
SMILES[B-]SCCC(C)C
InChIInChI=1S/C5H11BS/c1-5(2)3-4-7-6/h5H,3-4H2,1-2H3/q-1
InChIKeyFIHGDVMJPZJZQE-UHFFFAOYSA-N
XLogP1.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.02
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 56845958?
The IUPAC name of CID 56845958 (CID 56845958) is not available.
What is the SMILES notation for CID 56845958?
The canonical SMILES for CID 56845958 is [B-]SCCC(C)C.
What is the InChIKey of CID 56845958?
The InChIKey is FIHGDVMJPZJZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BS/c1-5(2)3-4-7-6/h5H,3-4H2,1-2H3/q-1.
What are the key properties of CID 56845958?
CID 56845958 has a molecular weight of 114.02 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 56845958 is sourced from PubChem (CID 56845958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).