CID 88877779

C8H12BNO3S2 — CID 88877779

IUPAC—
SMILES[B]c1csc(S(=O)(=O)N(C)CC)c1OC
InChIInChI=1S/C8H12BNO3S2/c1-4-10(2)15(11,12)8-7(13-3)6(9)5-14-8/h5H,4H2,1-3H3
InChIKeyPFNWHSKUQLJOFG-UHFFFAOYSA-N
MW245.13 g/mol
LogP0.19
Rot. Bonds4

About CID 88877779

CID 88877779 (PubChem CID 88877779) has the molecular formula C8H12BNO3S2 and a molecular weight of 245.13 g/mol.

Molecular Properties

Compound NameCID 88877779
PubChem CID88877779
Molecular FormulaC8H12BNO3S2
Molecular Weight245.13 g/mol
Exact Mass245.04
IUPAC Name—
SMILES[B]c1csc(S(=O)(=O)N(C)CC)c1OC
InChIInChI=1S/C8H12BNO3S2/c1-4-10(2)15(11,12)8-7(13-3)6(9)5-14-8/h5H,4H2,1-3H3
InChIKeyPFNWHSKUQLJOFG-UHFFFAOYSA-N
XLogP0.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.13
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 88877779?
The IUPAC name of CID 88877779 (CID 88877779) is not available.
What is the SMILES notation for CID 88877779?
The canonical SMILES for CID 88877779 is [B]c1csc(S(=O)(=O)N(C)CC)c1OC.
What is the InChIKey of CID 88877779?
The InChIKey is PFNWHSKUQLJOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BNO3S2/c1-4-10(2)15(11,12)8-7(13-3)6(9)5-14-8/h5H,4H2,1-3H3.
What are the key properties of CID 88877779?
CID 88877779 has a molecular weight of 245.13 g/mol, XLogP of 0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88877779 is sourced from PubChem (CID 88877779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).