(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)boronic acid

C11H15BO2S — CID 23005446

IUPAC(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)boronic acid
SMILESCC1(C)CCSc2ccc(B(O)O)cc21
InChIInChI=1S/C11H15BO2S/c1-11(2)5-6-15-10-4-3-8(12(13)14)7-9(10)11/h3-4,7,13-14H,5-6H2,1-2H3
InChIKeyVMWKJGMQVAFADM-UHFFFAOYSA-N
MW222.12 g/mol
LogP1.14
Rot. Bonds1

About (4,4-dimethyl-2,3-dihydrothiochromen-6-yl)boronic acid

(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)boronic acid (PubChem CID 23005446) has the molecular formula C11H15BO2S and a molecular weight of 222.12 g/mol. Its IUPAC name is (4,4-dimethyl-2,3-dihydrothiochromen-6-yl)boronic acid.

Molecular Properties

Compound Name(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)boronic acid
PubChem CID23005446
Molecular FormulaC11H15BO2S
Molecular Weight222.12 g/mol
Exact Mass222.09
IUPAC Name(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)boronic acid
SMILESCC1(C)CCSc2ccc(B(O)O)cc21
InChIInChI=1S/C11H15BO2S/c1-11(2)5-6-15-10-4-3-8(12(13)14)7-9(10)11/h3-4,7,13-14H,5-6H2,1-2H3
InChIKeyVMWKJGMQVAFADM-UHFFFAOYSA-N
XLogP1.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.12
LogP ≤ 51.14
H-Bond Donors ≤ 52
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 (4,4-dimethyl-2,3-dihydrothiochromen-6-yl)boronic acid?
The IUPAC name of (4,4-dimethyl-2,3-dihydrothiochromen-6-yl)boronic acid (CID 23005446) is (4,4-dimethyl-2,3-dihydrothiochromen-6-yl)boronic acid.
What is the SMILES notation for (4,4-dimethyl-2,3-dihydrothiochromen-6-yl)boronic acid?
The canonical SMILES for (4,4-dimethyl-2,3-dihydrothiochromen-6-yl)boronic acid is CC1(C)CCSc2ccc(B(O)O)cc21.
What is the InChIKey of (4,4-dimethyl-2,3-dihydrothiochromen-6-yl)boronic acid?
The InChIKey is VMWKJGMQVAFADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BO2S/c1-11(2)5-6-15-10-4-3-8(12(13)14)7-9(10)11/h3-4,7,13-14H,5-6H2,1-2H3.
What are the key properties of (4,4-dimethyl-2,3-dihydrothiochromen-6-yl)boronic acid?
(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)boronic acid has a molecular weight of 222.12 g/mol, XLogP of 1.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2,3-dihydrothiochromen-6-yl)boronic acid is sourced from PubChem (CID 23005446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).