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

C6H8BNOS — CID 87820110

IUPAC(5-methyl-3-pyridinyl)-sulfanylborinic acid
SMILESCc1cncc(B(O)S)c1
InChIInChI=1S/C6H8BNOS/c1-5-2-6(7(9)10)4-8-3-5/h2-4,9-10H,1H3
InChIKeyMFLDQWMOWUEWBD-UHFFFAOYSA-N
MW153.02 g/mol
LogP0.01
Rot. Bonds1

About (5-methyl-3-pyridinyl)-sulfanylborinic acid

(5-methyl-3-pyridinyl)-sulfanylborinic acid (PubChem CID 87820110) has the molecular formula C6H8BNOS and a molecular weight of 153.02 g/mol. Its IUPAC name is (5-methyl-3-pyridinyl)-sulfanylborinic acid.

Molecular Properties

Compound Name(5-methyl-3-pyridinyl)-sulfanylborinic acid
PubChem CID87820110
Molecular FormulaC6H8BNOS
Molecular Weight153.02 g/mol
Exact Mass153.04
IUPAC Name(5-methyl-3-pyridinyl)-sulfanylborinic acid
SMILESCc1cncc(B(O)S)c1
InChIInChI=1S/C6H8BNOS/c1-5-2-6(7(9)10)4-8-3-5/h2-4,9-10H,1H3
InChIKeyMFLDQWMOWUEWBD-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 ≤ 500153.02
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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Related Compounds

CID 174996178
CID 174996178
(5-methyl-3-pyridinyl)oxyboronic acid
CID 142647685
ethane;5-methylpyridine-3-thiol
CID 144877949
(6-methyl-3-pyridinyl)-sulfanylborinic acid
CID 70701229
[5-[(5-methyl-3-pyridinyl)methoxy]-3-pyridinyl]boronic acid
CID 102881795
ethane;3-fluoro-5-methylpyridine
CID 142820910
5-methylpyridine-3-carbothioamide
CID 82667995
[5-(1-methoxy-2-methyl-1-oxopropan-2-yl)-3-pyridinyl]boronic acid
CID 70976931
[3-[(5-methyl-3-pyridinyl)methoxy]phenyl]boronic acid
CID 102881779
3-methyl-5-(trifluoromethyl)pyridine
CID 143745835
(2S)-1-(5-methyl-3-pyridinyl)propan-2-ol
CID 75406793
bis(3,5-dimethylpyridine);propane-1,3-disulfonic acid
CID 173199779

Frequently Asked Questions

What is the IUPAC name of (5-methyl-3-pyridinyl)-sulfanylborinic acid?
The IUPAC name of (5-methyl-3-pyridinyl)-sulfanylborinic acid (CID 87820110) is (5-methyl-3-pyridinyl)-sulfanylborinic acid.
What is the SMILES notation for (5-methyl-3-pyridinyl)-sulfanylborinic acid?
The canonical SMILES for (5-methyl-3-pyridinyl)-sulfanylborinic acid is Cc1cncc(B(O)S)c1.
What is the InChIKey of (5-methyl-3-pyridinyl)-sulfanylborinic acid?
The InChIKey is MFLDQWMOWUEWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BNOS/c1-5-2-6(7(9)10)4-8-3-5/h2-4,9-10H,1H3.
What are the key properties of (5-methyl-3-pyridinyl)-sulfanylborinic acid?
(5-methyl-3-pyridinyl)-sulfanylborinic acid has a molecular weight of 153.02 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 (5-methyl-3-pyridinyl)-sulfanylborinic acid is sourced from PubChem (CID 87820110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).