1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole

C15H12BF3OS — CID 59420314

IUPAC1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole
SMILESCB1OCc2ccc(Sc3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C15H12BF3OS/c1-16-14-8-13(5-2-10(14)9-20-16)21-12-6-3-11(4-7-12)15(17,18)19/h2-8H,9H2,1H3
InChIKeyHZZDZWDDUJYJPO-UHFFFAOYSA-N
MW308.13 g/mol
LogP4.22
Rot. Bonds2

About 1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole

1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole (PubChem CID 59420314) has the molecular formula C15H12BF3OS and a molecular weight of 308.13 g/mol. Its IUPAC name is 1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole
PubChem CID59420314
Molecular FormulaC15H12BF3OS
Molecular Weight308.13 g/mol
Exact Mass308.07
IUPAC Name1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole
SMILESCB1OCc2ccc(Sc3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C15H12BF3OS/c1-16-14-8-13(5-2-10(14)9-20-16)21-12-6-3-11(4-7-12)15(17,18)19/h2-8H,9H2,1H3
InChIKeyHZZDZWDDUJYJPO-UHFFFAOYSA-N
XLogP4.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(Phenylthio)benzo[c][1,2]oxaborol-1(3h)-ol
CID 54583207
6-(phenylsulfinyl)benzo[c][1,2]oxaborol-1(3H)-ol
CID 54584180
6-(phenylsulfonyl)benzo[c][1,2]oxaborol-1(3H)-ol
CID 54580236
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
CID 162667547
4-[4-(Trifluoromethyl)phenylthio]benzenemethanol
CID 11482988
1-Methyl-4-[4-[2-(trifluoromethoxy)ethyl]phenyl]sulfanylbenzene
CID 20735237
1-Methyl-4-[4-(trifluoromethoxymethyl)phenyl]sulfanylbenzene
CID 22985890
6-(4-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborole
CID 24966621
6-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-1-hydroxy-3H-2,1-benzoxaborole
CID 58413846
3-(4-(Trifluoromethyl)phenylthio)phenylmethanol
CID 59300672
1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole
CID 59420316
1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole
CID 60134956

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole?
The IUPAC name of 1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole (CID 59420314) is 1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole?
The canonical SMILES for 1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole is CB1OCc2ccc(Sc3ccc(C(F)(F)F)cc3)cc21.
What is the InChIKey of 1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole?
The InChIKey is HZZDZWDDUJYJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BF3OS/c1-16-14-8-13(5-2-10(14)9-20-16)21-12-6-3-11(4-7-12)15(17,18)19/h2-8H,9H2,1H3.
What are the key properties of 1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole?
1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole has a molecular weight of 308.13 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole is sourced from PubChem (CID 59420314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).