1-hydroxy-N-naphthalen-2-ylsulfanyl-3H-2,1-benzoxaborol-6-amine

C17H14BNO2S — CID 143978719

IUPAC1-hydroxy-N-naphthalen-2-ylsulfanyl-3H-2,1-benzoxaborol-6-amine
SMILESOB1OCc2ccc(NSc3ccc4ccccc4c3)cc21
InChIInChI=1S/C17H14BNO2S/c20-18-17-10-15(7-5-14(17)11-21-18)19-22-16-8-6-12-3-1-2-4-13(12)9-16/h1-10,19-20H,11H2
InChIKeyUGLLFXBNAIZFRE-UHFFFAOYSA-N
MW307.18 g/mol
LogP3.18
Rot. Bonds3

About 1-hydroxy-N-naphthalen-2-ylsulfanyl-3H-2,1-benzoxaborol-6-amine

1-hydroxy-N-naphthalen-2-ylsulfanyl-3H-2,1-benzoxaborol-6-amine (PubChem CID 143978719) has the molecular formula C17H14BNO2S and a molecular weight of 307.18 g/mol. Its IUPAC name is 1-hydroxy-N-naphthalen-2-ylsulfanyl-3H-2,1-benzoxaborol-6-amine.

Molecular Properties

Compound Name1-hydroxy-N-naphthalen-2-ylsulfanyl-3H-2,1-benzoxaborol-6-amine
PubChem CID143978719
Molecular FormulaC17H14BNO2S
Molecular Weight307.18 g/mol
Exact Mass307.08
IUPAC Name1-hydroxy-N-naphthalen-2-ylsulfanyl-3H-2,1-benzoxaborol-6-amine
SMILESOB1OCc2ccc(NSc3ccc4ccccc4c3)cc21
InChIInChI=1S/C17H14BNO2S/c20-18-17-10-15(7-5-14(17)11-21-18)19-22-16-8-6-12-3-1-2-4-13(12)9-16/h1-10,19-20H,11H2
InChIKeyUGLLFXBNAIZFRE-UHFFFAOYSA-N
XLogP3.18
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine
CID 143978721
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrene-1-sulfonamide
CID 59755206
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)naphthalene-1-sulfonamide
CID 70902084
N-(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)-2-naphthalenesulfonamide
CID 70902088
1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine
CID 143501244
3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzonitrile
CID 143895341
ethane;1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine
CID 143895368
N-[4-(aminomethyl)phenyl]sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine
CID 143895398
N-[3-(aminomethyl)phenyl]sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine
CID 143895406
4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzonitrile
CID 143895436
N-(4-tert-butylphenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine
CID 143978720
N-(4-aminophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine;ethane;methane
CID 144188764

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N-naphthalen-2-ylsulfanyl-3H-2,1-benzoxaborol-6-amine?
The IUPAC name of 1-hydroxy-N-naphthalen-2-ylsulfanyl-3H-2,1-benzoxaborol-6-amine (CID 143978719) is 1-hydroxy-N-naphthalen-2-ylsulfanyl-3H-2,1-benzoxaborol-6-amine.
What is the SMILES notation for 1-hydroxy-N-naphthalen-2-ylsulfanyl-3H-2,1-benzoxaborol-6-amine?
The canonical SMILES for 1-hydroxy-N-naphthalen-2-ylsulfanyl-3H-2,1-benzoxaborol-6-amine is OB1OCc2ccc(NSc3ccc4ccccc4c3)cc21.
What is the InChIKey of 1-hydroxy-N-naphthalen-2-ylsulfanyl-3H-2,1-benzoxaborol-6-amine?
The InChIKey is UGLLFXBNAIZFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BNO2S/c20-18-17-10-15(7-5-14(17)11-21-18)19-22-16-8-6-12-3-1-2-4-13(12)9-16/h1-10,19-20H,11H2.
What are the key properties of 1-hydroxy-N-naphthalen-2-ylsulfanyl-3H-2,1-benzoxaborol-6-amine?
1-hydroxy-N-naphthalen-2-ylsulfanyl-3H-2,1-benzoxaborol-6-amine has a molecular weight of 307.18 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N-naphthalen-2-ylsulfanyl-3H-2,1-benzoxaborol-6-amine is sourced from PubChem (CID 143978719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).