3,4-dihydro-2H-thiochromen-7-ylboronic acid

C9H11BO2S — CID 171485502

IUPAC3,4-dihydro-2H-thiochromen-7-ylboronic acid
SMILESOB(O)c1ccc2c(c1)SCCC2
InChIInChI=1S/C9H11BO2S/c11-10(12)8-4-3-7-2-1-5-13-9(7)6-8/h3-4,6,11-12H,1-2,5H2
InChIKeyDNEQCWIHXPAFRP-UHFFFAOYSA-N
MW194.06 g/mol
LogP0.40
Rot. Bonds1

About 3,4-dihydro-2H-thiochromen-7-ylboronic acid

3,4-dihydro-2H-thiochromen-7-ylboronic acid (PubChem CID 171485502) has the molecular formula C9H11BO2S and a molecular weight of 194.06 g/mol. Its IUPAC name is 3,4-dihydro-2H-thiochromen-7-ylboronic acid.

Molecular Properties

Compound Name3,4-dihydro-2H-thiochromen-7-ylboronic acid
PubChem CID171485502
Molecular FormulaC9H11BO2S
Molecular Weight194.06 g/mol
Exact Mass194.06
IUPAC Name3,4-dihydro-2H-thiochromen-7-ylboronic acid
SMILESOB(O)c1ccc2c(c1)SCCC2
InChIInChI=1S/C9H11BO2S/c11-10(12)8-4-3-7-2-1-5-13-9(7)6-8/h3-4,6,11-12H,1-2,5H2
InChIKeyDNEQCWIHXPAFRP-UHFFFAOYSA-N
XLogP0.40
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.06
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-2H-thiochromen-7-yl)cyclopropan-1-ol
CID 117295221
3,4-dihydro-2H-thiochromene
CID 66971118
methyl 3,4-dihydro-2H-thiochromene-7-carboxylate
CID 130045362
2-(3,4-dihydro-2H-thiochromen-7-yl)propan-1-ol
CID 117298054
(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)boronic acid
CID 23005446
(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)boronic acid
CID 59438354
6,7-difluoro-3,4-dihydro-2H-thiochromene
CID 171787807
2-[1-(3,4-dihydro-2H-thiochromen-7-yl)cyclopropyl]acetic acid
CID 117374323
(7-borono-9H-fluoren-2-yl)boronic acid
CID 57180982
(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)boronic acid
CID 130120957
1,2,3,4-tetrahydroquinolin-6-ylboronic acid
CID 69113319
5-(3,4-dihydro-2H-thiochromen-7-yl)-1H-pyrazol-3-amine
CID 117334794

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-thiochromen-7-ylboronic acid?
The IUPAC name of 3,4-dihydro-2H-thiochromen-7-ylboronic acid (CID 171485502) is 3,4-dihydro-2H-thiochromen-7-ylboronic acid.
What is the SMILES notation for 3,4-dihydro-2H-thiochromen-7-ylboronic acid?
The canonical SMILES for 3,4-dihydro-2H-thiochromen-7-ylboronic acid is OB(O)c1ccc2c(c1)SCCC2.
What is the InChIKey of 3,4-dihydro-2H-thiochromen-7-ylboronic acid?
The InChIKey is DNEQCWIHXPAFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BO2S/c11-10(12)8-4-3-7-2-1-5-13-9(7)6-8/h3-4,6,11-12H,1-2,5H2.
What are the key properties of 3,4-dihydro-2H-thiochromen-7-ylboronic acid?
3,4-dihydro-2H-thiochromen-7-ylboronic acid has a molecular weight of 194.06 g/mol, XLogP of 0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-thiochromen-7-ylboronic acid is sourced from PubChem (CID 171485502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).