CID 59936469

C4H7BO2S — CID 59936469

IUPAC—
SMILES[B]C1CSC(CO)O1
InChIInChI=1S/C4H7BO2S/c5-3-2-8-4(1-6)7-3/h3-4,6H,1-2H2
InChIKeyQLIRDBYFGLFSAK-UHFFFAOYSA-N
MW129.98 g/mol
LogP-0.44
Rot. Bonds1

About CID 59936469

CID 59936469 (PubChem CID 59936469) has the molecular formula C4H7BO2S and a molecular weight of 129.98 g/mol.

Molecular Properties

Compound NameCID 59936469
PubChem CID59936469
Molecular FormulaC4H7BO2S
Molecular Weight129.98 g/mol
Exact Mass130.03
IUPAC Name—
SMILES[B]C1CSC(CO)O1
InChIInChI=1S/C4H7BO2S/c5-3-2-8-4(1-6)7-3/h3-4,6H,1-2H2
InChIKeyQLIRDBYFGLFSAK-UHFFFAOYSA-N
XLogP-0.44
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.98
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 59936469?
The IUPAC name of CID 59936469 (CID 59936469) is not available.
What is the SMILES notation for CID 59936469?
The canonical SMILES for CID 59936469 is [B]C1CSC(CO)O1.
What is the InChIKey of CID 59936469?
The InChIKey is QLIRDBYFGLFSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BO2S/c5-3-2-8-4(1-6)7-3/h3-4,6H,1-2H2.
What are the key properties of CID 59936469?
CID 59936469 has a molecular weight of 129.98 g/mol, XLogP of -0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59936469 is sourced from PubChem (CID 59936469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).