(6-methyl-3-pyridinyl)-sulfanylborinic acid

C6H8BNOS — CID 70701229

IUPAC(6-methyl-3-pyridinyl)-sulfanylborinic acid
SMILESCc1ccc(B(O)S)cn1
InChIInChI=1S/C6H8BNOS/c1-5-2-3-6(4-8-5)7(9)10/h2-4,9-10H,1H3
InChIKeyQQVGPOMQKVBGHV-UHFFFAOYSA-N
MW153.01 g/mol
LogP0.01
Rot. Bonds1

About (6-methyl-3-pyridinyl)-sulfanylborinic acid

(6-methyl-3-pyridinyl)-sulfanylborinic acid (PubChem CID 70701229) has the molecular formula C6H8BNOS and a molecular weight of 153.01 g/mol. Its IUPAC name is (6-methyl-3-pyridinyl)-sulfanylborinic acid.

Molecular Properties

Compound Name(6-methyl-3-pyridinyl)-sulfanylborinic acid
PubChem CID70701229
Molecular FormulaC6H8BNOS
Molecular Weight153.01 g/mol
Exact Mass153.04
IUPAC Name(6-methyl-3-pyridinyl)-sulfanylborinic acid
SMILESCc1ccc(B(O)S)cn1
InChIInChI=1S/C6H8BNOS/c1-5-2-3-6(4-8-5)7(9)10/h2-4,9-10H,1H3
InChIKeyQQVGPOMQKVBGHV-UHFFFAOYSA-N
XLogP0.01
TPSA33.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.01
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-3-pyridinyl)-sulfanylborinic acid?
The IUPAC name of (6-methyl-3-pyridinyl)-sulfanylborinic acid (CID 70701229) is (6-methyl-3-pyridinyl)-sulfanylborinic acid.
What is the SMILES notation for (6-methyl-3-pyridinyl)-sulfanylborinic acid?
The canonical SMILES for (6-methyl-3-pyridinyl)-sulfanylborinic acid is Cc1ccc(B(O)S)cn1.
What is the InChIKey of (6-methyl-3-pyridinyl)-sulfanylborinic acid?
The InChIKey is QQVGPOMQKVBGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BNOS/c1-5-2-3-6(4-8-5)7(9)10/h2-4,9-10H,1H3.
What are the key properties of (6-methyl-3-pyridinyl)-sulfanylborinic acid?
(6-methyl-3-pyridinyl)-sulfanylborinic acid has a molecular weight of 153.01 g/mol, XLogP of 0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-pyridinyl)-sulfanylborinic acid is sourced from PubChem (CID 70701229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).