CID 57169137

C4H7BOS — CID 57169137

IUPAC—
SMILES[B]C1CSCCO1
InChIInChI=1S/C4H7BOS/c5-4-3-7-2-1-6-4/h4H,1-3H2
InChIKeyGAFGOIISANLTSE-UHFFFAOYSA-N
MW113.98 g/mol
LogP0.24
Rot. Bonds

About CID 57169137

CID 57169137 (PubChem CID 57169137) has the molecular formula C4H7BOS and a molecular weight of 113.98 g/mol.

Molecular Properties

Compound NameCID 57169137
PubChem CID57169137
Molecular FormulaC4H7BOS
Molecular Weight113.98 g/mol
Exact Mass114.03
IUPAC Name—
SMILES[B]C1CSCCO1
InChIInChI=1S/C4H7BOS/c5-4-3-7-2-1-6-4/h4H,1-3H2
InChIKeyGAFGOIISANLTSE-UHFFFAOYSA-N
XLogP0.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.98
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 57169137?
The IUPAC name of CID 57169137 (CID 57169137) is not available.
What is the SMILES notation for CID 57169137?
The canonical SMILES for CID 57169137 is [B]C1CSCCO1.
What is the InChIKey of CID 57169137?
The InChIKey is GAFGOIISANLTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BOS/c5-4-3-7-2-1-6-4/h4H,1-3H2.
What are the key properties of CID 57169137?
CID 57169137 has a molecular weight of 113.98 g/mol, XLogP of 0.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57169137 is sourced from PubChem (CID 57169137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).