[4-[(2-sulfanylideneethylamino)methyl]phenyl]boronic acid

C9H12BNO2S — CID 87092460

IUPAC[4-[(2-sulfanylideneethylamino)methyl]phenyl]boronic acid
SMILESOB(O)c1ccc(CNCC=S)cc1
InChIInChI=1S/C9H12BNO2S/c12-10(13)9-3-1-8(2-4-9)7-11-5-6-14/h1-4,6,11-13H,5,7H2
InChIKeySYKVQFQKMORXMV-UHFFFAOYSA-N
MW209.08 g/mol
LogP-0.54
Rot. Bonds5

About [4-[(2-sulfanylideneethylamino)methyl]phenyl]boronic acid

[4-[(2-sulfanylideneethylamino)methyl]phenyl]boronic acid (PubChem CID 87092460) has the molecular formula C9H12BNO2S and a molecular weight of 209.08 g/mol. Its IUPAC name is [4-[(2-sulfanylideneethylamino)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(2-sulfanylideneethylamino)methyl]phenyl]boronic acid
PubChem CID87092460
Molecular FormulaC9H12BNO2S
Molecular Weight209.08 g/mol
Exact Mass209.07
IUPAC Name[4-[(2-sulfanylideneethylamino)methyl]phenyl]boronic acid
SMILESOB(O)c1ccc(CNCC=S)cc1
InChIInChI=1S/C9H12BNO2S/c12-10(13)9-3-1-8(2-4-9)7-11-5-6-14/h1-4,6,11-13H,5,7H2
InChIKeySYKVQFQKMORXMV-UHFFFAOYSA-N
XLogP-0.54
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.08
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-sulfanylideneethylamino)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(2-sulfanylideneethylamino)methyl]phenyl]boronic acid (CID 87092460) is [4-[(2-sulfanylideneethylamino)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(2-sulfanylideneethylamino)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(2-sulfanylideneethylamino)methyl]phenyl]boronic acid is OB(O)c1ccc(CNCC=S)cc1.
What is the InChIKey of [4-[(2-sulfanylideneethylamino)methyl]phenyl]boronic acid?
The InChIKey is SYKVQFQKMORXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BNO2S/c12-10(13)9-3-1-8(2-4-9)7-11-5-6-14/h1-4,6,11-13H,5,7H2.
What are the key properties of [4-[(2-sulfanylideneethylamino)methyl]phenyl]boronic acid?
[4-[(2-sulfanylideneethylamino)methyl]phenyl]boronic acid has a molecular weight of 209.08 g/mol, XLogP of -0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-sulfanylideneethylamino)methyl]phenyl]boronic acid is sourced from PubChem (CID 87092460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).