[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]phenyl]methanamine;hydrochloride

C14H15BClNO2S — CID 71568277

IUPAC[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]phenyl]methanamine;hydrochloride
SMILESCl.NCc1ccc(Sc2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C14H14BNO2S.ClH/c16-8-10-1-4-12(5-2-10)19-13-6-3-11-9-18-15(17)14(11)7-13;/h1-7,17H,8-9,16H2;1H
InChIKeyZEOTXSCAQSFGFG-UHFFFAOYSA-N
MW307.61 g/mol
LogP1.94
Rot. Bonds3

About [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]phenyl]methanamine;hydrochloride

[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]phenyl]methanamine;hydrochloride (PubChem CID 71568277) has the molecular formula C14H15BClNO2S and a molecular weight of 307.61 g/mol. Its IUPAC name is [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]phenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]phenyl]methanamine;hydrochloride
PubChem CID71568277
Molecular FormulaC14H15BClNO2S
Molecular Weight307.61 g/mol
Exact Mass307.06
IUPAC Name[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]phenyl]methanamine;hydrochloride
SMILESCl.NCc1ccc(Sc2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C14H14BNO2S.ClH/c16-8-10-1-4-12(5-2-10)19-13-6-3-11-9-18-15(17)14(11)7-13;/h1-7,17H,8-9,16H2;1H
InChIKeyZEOTXSCAQSFGFG-UHFFFAOYSA-N
XLogP1.94
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.61
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]phenyl]methanamine;hydrochloride?
The IUPAC name of [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]phenyl]methanamine;hydrochloride (CID 71568277) is [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]phenyl]methanamine;hydrochloride.
What is the SMILES notation for [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]phenyl]methanamine;hydrochloride?
The canonical SMILES for [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]phenyl]methanamine;hydrochloride is Cl.NCc1ccc(Sc2ccc3c(c2)B(O)OC3)cc1.
What is the InChIKey of [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]phenyl]methanamine;hydrochloride?
The InChIKey is ZEOTXSCAQSFGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BNO2S.ClH/c16-8-10-1-4-12(5-2-10)19-13-6-3-11-9-18-15(17)14(11)7-13;/h1-7,17H,8-9,16H2;1H.
What are the key properties of [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]phenyl]methanamine;hydrochloride?
[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]phenyl]methanamine;hydrochloride has a molecular weight of 307.61 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]phenyl]methanamine;hydrochloride is sourced from PubChem (CID 71568277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).