1,4-Thiaborinane

C4H8BS — CID 71363450

IUPAC—
SMILES[B]1CCSCC1
InChIInChI=1S/C4H8BS/c1-3-6-4-2-5-1/h1-4H2
InChIKeyNUVLHOUVKTXUSE-UHFFFAOYSA-N
MW98.99 g/mol
LogP1.27
Rot. Bonds

About 1,4-Thiaborinane

1,4-Thiaborinane (PubChem CID 71363450) has the molecular formula C4H8BS and a molecular weight of 98.99 g/mol.

Molecular Properties

Compound Name1,4-Thiaborinane
PubChem CID71363450
Molecular FormulaC4H8BS
Molecular Weight98.99 g/mol
Exact Mass99.04
IUPAC Name—
SMILES[B]1CCSCC1
InChIInChI=1S/C4H8BS/c1-3-6-4-2-5-1/h1-4H2
InChIKeyNUVLHOUVKTXUSE-UHFFFAOYSA-N
XLogP1.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.99
LogP ≤ 51.27
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 1,4-Thiaborinane?
The IUPAC name of 1,4-Thiaborinane (CID 71363450) is not available.
What is the SMILES notation for 1,4-Thiaborinane?
The canonical SMILES for 1,4-Thiaborinane is [B]1CCSCC1.
What is the InChIKey of 1,4-Thiaborinane?
The InChIKey is NUVLHOUVKTXUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BS/c1-3-6-4-2-5-1/h1-4H2.
What are the key properties of 1,4-Thiaborinane?
1,4-Thiaborinane has a molecular weight of 98.99 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-Thiaborinane is sourced from PubChem (CID 71363450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).