CID 67372230

C14H14BO4S2 — CID 67372230

IUPAC—
SMILESSc1cccc(OCO[B]OCOc2cccc(S)c2)c1
InChIInChI=1S/C14H14BO4S2/c20-13-5-1-3-11(7-13)16-9-18-15-19-10-17-12-4-2-6-14(21)8-12/h1-8,20-21H,9-10H2
InChIKeyPNLXTXGUEVGHOV-UHFFFAOYSA-N
MW321.21 g/mol
LogP3.20
Rot. Bonds8

About CID 67372230

CID 67372230 (PubChem CID 67372230) has the molecular formula C14H14BO4S2 and a molecular weight of 321.21 g/mol.

Molecular Properties

Compound NameCID 67372230
PubChem CID67372230
Molecular FormulaC14H14BO4S2
Molecular Weight321.21 g/mol
Exact Mass321.04
IUPAC Name—
SMILESSc1cccc(OCO[B]OCOc2cccc(S)c2)c1
InChIInChI=1S/C14H14BO4S2/c20-13-5-1-3-11(7-13)16-9-18-15-19-10-17-12-4-2-6-14(21)8-12/h1-8,20-21H,9-10H2
InChIKeyPNLXTXGUEVGHOV-UHFFFAOYSA-N
XLogP3.20
TPSA36.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 67372230?
The IUPAC name of CID 67372230 (CID 67372230) is not available.
What is the SMILES notation for CID 67372230?
The canonical SMILES for CID 67372230 is Sc1cccc(OCO[B]OCOc2cccc(S)c2)c1.
What is the InChIKey of CID 67372230?
The InChIKey is PNLXTXGUEVGHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BO4S2/c20-13-5-1-3-11(7-13)16-9-18-15-19-10-17-12-4-2-6-14(21)8-12/h1-8,20-21H,9-10H2.
What are the key properties of CID 67372230?
CID 67372230 has a molecular weight of 321.21 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67372230 is sourced from PubChem (CID 67372230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).