[3-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid

C10H10BFN2O2S2 — CID 79707037

IUPAC[3-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid
SMILESCc1nnc(SCc2cc(F)cc(B(O)O)c2)s1
InChIInChI=1S/C10H10BFN2O2S2/c1-6-13-14-10(18-6)17-5-7-2-8(11(15)16)4-9(12)3-7/h2-4,15-16H,5H2,1H3
InChIKeyZHODPJWYKGZAAI-UHFFFAOYSA-N
MW284.15 g/mol
LogP0.96
Rot. Bonds4

About [3-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid

[3-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid (PubChem CID 79707037) has the molecular formula C10H10BFN2O2S2 and a molecular weight of 284.15 g/mol. Its IUPAC name is [3-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid
PubChem CID79707037
Molecular FormulaC10H10BFN2O2S2
Molecular Weight284.15 g/mol
Exact Mass284.03
IUPAC Name[3-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid
SMILESCc1nnc(SCc2cc(F)cc(B(O)O)c2)s1
InChIInChI=1S/C10H10BFN2O2S2/c1-6-13-14-10(18-6)17-5-7-2-8(11(15)16)4-9(12)3-7/h2-4,15-16H,5H2,1H3
InChIKeyZHODPJWYKGZAAI-UHFFFAOYSA-N
XLogP0.96
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [3-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid (CID 79707037) is [3-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid is Cc1nnc(SCc2cc(F)cc(B(O)O)c2)s1.
What is the InChIKey of [3-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid?
The InChIKey is ZHODPJWYKGZAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BFN2O2S2/c1-6-13-14-10(18-6)17-5-7-2-8(11(15)16)4-9(12)3-7/h2-4,15-16H,5H2,1H3.
What are the key properties of [3-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid?
[3-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid has a molecular weight of 284.15 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 79707037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).