dimethoxy-(4-methylsulfanylphenyl)borane

C9H13BO2S — CID 20826019

IUPACdimethoxy-(4-methylsulfanylphenyl)borane
SMILESCOB(OC)c1ccc(SC)cc1
InChIInChI=1S/C9H13BO2S/c1-11-10(12-2)8-4-6-9(13-3)7-5-8/h4-7H,1-3H3
InChIKeyCMHHCELIJYQZKF-UHFFFAOYSA-N
MW196.08 g/mol
LogP1.40
Rot. Bonds4

About dimethoxy-(4-methylsulfanylphenyl)borane

dimethoxy-(4-methylsulfanylphenyl)borane (PubChem CID 20826019) has the molecular formula C9H13BO2S and a molecular weight of 196.08 g/mol. Its IUPAC name is dimethoxy-(4-methylsulfanylphenyl)borane.

Molecular Properties

Compound Namedimethoxy-(4-methylsulfanylphenyl)borane
PubChem CID20826019
Molecular FormulaC9H13BO2S
Molecular Weight196.08 g/mol
Exact Mass196.07
IUPAC Namedimethoxy-(4-methylsulfanylphenyl)borane
SMILESCOB(OC)c1ccc(SC)cc1
InChIInChI=1S/C9H13BO2S/c1-11-10(12-2)8-4-6-9(13-3)7-5-8/h4-7H,1-3H3
InChIKeyCMHHCELIJYQZKF-UHFFFAOYSA-N
XLogP1.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.08
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 dimethoxy-(4-methylsulfanylphenyl)borane?
The IUPAC name of dimethoxy-(4-methylsulfanylphenyl)borane (CID 20826019) is dimethoxy-(4-methylsulfanylphenyl)borane.
What is the SMILES notation for dimethoxy-(4-methylsulfanylphenyl)borane?
The canonical SMILES for dimethoxy-(4-methylsulfanylphenyl)borane is COB(OC)c1ccc(SC)cc1.
What is the InChIKey of dimethoxy-(4-methylsulfanylphenyl)borane?
The InChIKey is CMHHCELIJYQZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BO2S/c1-11-10(12-2)8-4-6-9(13-3)7-5-8/h4-7H,1-3H3.
What are the key properties of dimethoxy-(4-methylsulfanylphenyl)borane?
dimethoxy-(4-methylsulfanylphenyl)borane has a molecular weight of 196.08 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethoxy-(4-methylsulfanylphenyl)borane is sourced from PubChem (CID 20826019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).