N-(4-tert-butylphenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine

C17H20BNO2S — CID 143978720

IUPACN-(4-tert-butylphenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine
SMILESCC(C)(C)c1ccc(SNc2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C17H20BNO2S/c1-17(2,3)13-5-8-15(9-6-13)22-19-14-7-4-12-11-21-18(20)16(12)10-14/h4-10,19-20H,11H2,1-3H3
InChIKeyXZRAAVGOJUPZKB-UHFFFAOYSA-N
MW313.23 g/mol
LogP3.32
Rot. Bonds3

About N-(4-tert-butylphenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine

N-(4-tert-butylphenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine (PubChem CID 143978720) has the molecular formula C17H20BNO2S and a molecular weight of 313.23 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine
PubChem CID143978720
Molecular FormulaC17H20BNO2S
Molecular Weight313.23 g/mol
Exact Mass313.13
IUPAC NameN-(4-tert-butylphenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine
SMILESCC(C)(C)c1ccc(SNc2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C17H20BNO2S/c1-17(2,3)13-5-8-15(9-6-13)22-19-14-7-4-12-11-21-18(20)16(12)10-14/h4-10,19-20H,11H2,1-3H3
InChIKeyXZRAAVGOJUPZKB-UHFFFAOYSA-N
XLogP3.32
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The IUPAC name of N-(4-tert-butylphenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine (CID 143978720) is N-(4-tert-butylphenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The canonical SMILES for N-(4-tert-butylphenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine is CC(C)(C)c1ccc(SNc2ccc3c(c2)B(O)OC3)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The InChIKey is XZRAAVGOJUPZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BNO2S/c1-17(2,3)13-5-8-15(9-6-13)22-19-14-7-4-12-11-21-18(20)16(12)10-14/h4-10,19-20H,11H2,1-3H3.
What are the key properties of N-(4-tert-butylphenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
N-(4-tert-butylphenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine has a molecular weight of 313.23 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborol-6-amine is sourced from PubChem (CID 143978720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).