6-(3-chlorophenyl)sulfinyl-1-methyl-2,3-dihydro-1-benzoborole

C15H14BClOS — CID 58404209

IUPAC6-(3-chlorophenyl)sulfinyl-1-methyl-2,3-dihydro-1-benzoborole
SMILESCB1CCc2ccc(S(=O)c3cccc(Cl)c3)cc21
InChIInChI=1S/C15H14BClOS/c1-16-8-7-11-5-6-14(10-15(11)16)19(18)13-4-2-3-12(17)9-13/h2-6,9-10H,7-8H2,1H3
InChIKeyPVNAAABZDJIBFK-UHFFFAOYSA-N
MW288.61 g/mol
LogP3.39
Rot. Bonds2

About 6-(3-chlorophenyl)sulfinyl-1-methyl-2,3-dihydro-1-benzoborole

6-(3-chlorophenyl)sulfinyl-1-methyl-2,3-dihydro-1-benzoborole (PubChem CID 58404209) has the molecular formula C15H14BClOS and a molecular weight of 288.61 g/mol. Its IUPAC name is 6-(3-chlorophenyl)sulfinyl-1-methyl-2,3-dihydro-1-benzoborole.

Molecular Properties

Compound Name6-(3-chlorophenyl)sulfinyl-1-methyl-2,3-dihydro-1-benzoborole
PubChem CID58404209
Molecular FormulaC15H14BClOS
Molecular Weight288.61 g/mol
Exact Mass288.05
IUPAC Name6-(3-chlorophenyl)sulfinyl-1-methyl-2,3-dihydro-1-benzoborole
SMILESCB1CCc2ccc(S(=O)c3cccc(Cl)c3)cc21
InChIInChI=1S/C15H14BClOS/c1-16-8-7-11-5-6-14(10-15(11)16)19(18)13-4-2-3-12(17)9-13/h2-6,9-10H,7-8H2,1H3
InChIKeyPVNAAABZDJIBFK-UHFFFAOYSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.61
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 6-(3-chlorophenyl)sulfinyl-1-methyl-2,3-dihydro-1-benzoborole?
The IUPAC name of 6-(3-chlorophenyl)sulfinyl-1-methyl-2,3-dihydro-1-benzoborole (CID 58404209) is 6-(3-chlorophenyl)sulfinyl-1-methyl-2,3-dihydro-1-benzoborole.
What is the SMILES notation for 6-(3-chlorophenyl)sulfinyl-1-methyl-2,3-dihydro-1-benzoborole?
The canonical SMILES for 6-(3-chlorophenyl)sulfinyl-1-methyl-2,3-dihydro-1-benzoborole is CB1CCc2ccc(S(=O)c3cccc(Cl)c3)cc21.
What is the InChIKey of 6-(3-chlorophenyl)sulfinyl-1-methyl-2,3-dihydro-1-benzoborole?
The InChIKey is PVNAAABZDJIBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BClOS/c1-16-8-7-11-5-6-14(10-15(11)16)19(18)13-4-2-3-12(17)9-13/h2-6,9-10H,7-8H2,1H3.
What are the key properties of 6-(3-chlorophenyl)sulfinyl-1-methyl-2,3-dihydro-1-benzoborole?
6-(3-chlorophenyl)sulfinyl-1-methyl-2,3-dihydro-1-benzoborole has a molecular weight of 288.61 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)sulfinyl-1-methyl-2,3-dihydro-1-benzoborole is sourced from PubChem (CID 58404209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).