CID 140674148

C7H8BN2O3S2 — CID 140674148

IUPAC—
SMILESO=C[B]Nc1ncc(SCCC(=O)O)s1
InChIInChI=1S/C7H8BN2O3S2/c11-4-8-10-7-9-3-6(15-7)14-2-1-5(12)13/h3-4H,1-2H2,(H,9,10)(H,12,13)
InChIKeyNAMOFCFNLIBMKZ-UHFFFAOYSA-N
MW243.10 g/mol
LogP0.93
Rot. Bonds7

About CID 140674148

CID 140674148 (PubChem CID 140674148) has the molecular formula C7H8BN2O3S2 and a molecular weight of 243.10 g/mol.

Molecular Properties

Compound NameCID 140674148
PubChem CID140674148
Molecular FormulaC7H8BN2O3S2
Molecular Weight243.10 g/mol
Exact Mass243.01
IUPAC Name—
SMILESO=C[B]Nc1ncc(SCCC(=O)O)s1
InChIInChI=1S/C7H8BN2O3S2/c11-4-8-10-7-9-3-6(15-7)14-2-1-5(12)13/h3-4H,1-2H2,(H,9,10)(H,12,13)
InChIKeyNAMOFCFNLIBMKZ-UHFFFAOYSA-N
XLogP0.93
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 140674148?
The IUPAC name of CID 140674148 (CID 140674148) is not available.
What is the SMILES notation for CID 140674148?
The canonical SMILES for CID 140674148 is O=C[B]Nc1ncc(SCCC(=O)O)s1.
What is the InChIKey of CID 140674148?
The InChIKey is NAMOFCFNLIBMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BN2O3S2/c11-4-8-10-7-9-3-6(15-7)14-2-1-5(12)13/h3-4H,1-2H2,(H,9,10)(H,12,13).
What are the key properties of CID 140674148?
CID 140674148 has a molecular weight of 243.10 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140674148 is sourced from PubChem (CID 140674148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).