(2,3-dimethylphenyl)sulfanium tetrafluoroborate

C8H11BF4S — CID 88792306

IUPAC(2,3-dimethylphenyl)sulfanium tetrafluoroborate
SMILESCc1cccc([SH2+])c1C.F[B-](F)(F)F
InChIInChI=1S/C8H10S.BF4/c1-6-4-3-5-8(9)7(6)2;2-1(3,4)5/h3-5,9H,1-2H3;/q;-1/p+1
InChIKeyKVVPIFNXRFKSIV-UHFFFAOYSA-O
MW226.05 g/mol
LogP2.97
Rot. Bonds

About (2,3-dimethylphenyl)sulfanium tetrafluoroborate

(2,3-dimethylphenyl)sulfanium tetrafluoroborate (PubChem CID 88792306) has the molecular formula C8H11BF4S and a molecular weight of 226.05 g/mol. Its IUPAC name is (2,3-dimethylphenyl)sulfanium tetrafluoroborate.

Molecular Properties

Compound Name(2,3-dimethylphenyl)sulfanium tetrafluoroborate
PubChem CID88792306
Molecular FormulaC8H11BF4S
Molecular Weight226.05 g/mol
Exact Mass226.06
IUPAC Name(2,3-dimethylphenyl)sulfanium tetrafluoroborate
SMILESCc1cccc([SH2+])c1C.F[B-](F)(F)F
InChIInChI=1S/C8H10S.BF4/c1-6-4-3-5-8(9)7(6)2;2-1(3,4)5/h3-5,9H,1-2H3;/q;-1/p+1
InChIKeyKVVPIFNXRFKSIV-UHFFFAOYSA-O
XLogP2.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.05
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl)sulfanium tetrafluoroborate?
The IUPAC name of (2,3-dimethylphenyl)sulfanium tetrafluoroborate (CID 88792306) is (2,3-dimethylphenyl)sulfanium tetrafluoroborate.
What is the SMILES notation for (2,3-dimethylphenyl)sulfanium tetrafluoroborate?
The canonical SMILES for (2,3-dimethylphenyl)sulfanium tetrafluoroborate is Cc1cccc([SH2+])c1C.F[B-](F)(F)F.
What is the InChIKey of (2,3-dimethylphenyl)sulfanium tetrafluoroborate?
The InChIKey is KVVPIFNXRFKSIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H10S.BF4/c1-6-4-3-5-8(9)7(6)2;2-1(3,4)5/h3-5,9H,1-2H3;/q;-1/p+1.
What are the key properties of (2,3-dimethylphenyl)sulfanium tetrafluoroborate?
(2,3-dimethylphenyl)sulfanium tetrafluoroborate has a molecular weight of 226.05 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl)sulfanium tetrafluoroborate is sourced from PubChem (CID 88792306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).