ethane;1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine

C17H24BNO2S — CID 143895368

IUPACethane;1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine
SMILESCC.CC.OB1OCc2ccc(NSc3ccccc3)cc21
InChIInChI=1S/C13H12BNO2S.2C2H6/c16-14-13-8-11(7-6-10(13)9-17-14)15-18-12-4-2-1-3-5-12;2*1-2/h1-8,15-16H,9H2;2*1-2H3
InChIKeyYKOUULMTHBDMRU-UHFFFAOYSA-N
MW317.26 g/mol
LogP4.08
Rot. Bonds3

About ethane;1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine

ethane;1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine (PubChem CID 143895368) has the molecular formula C17H24BNO2S and a molecular weight of 317.26 g/mol. Its IUPAC name is ethane;1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine.

Molecular Properties

Compound Nameethane;1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine
PubChem CID143895368
Molecular FormulaC17H24BNO2S
Molecular Weight317.26 g/mol
Exact Mass317.16
IUPAC Nameethane;1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine
SMILESCC.CC.OB1OCc2ccc(NSc3ccccc3)cc21
InChIInChI=1S/C13H12BNO2S.2C2H6/c16-14-13-8-11(7-6-10(13)9-17-14)15-18-12-4-2-1-3-5-12;2*1-2/h1-8,15-16H,9H2;2*1-2H3
InChIKeyYKOUULMTHBDMRU-UHFFFAOYSA-N
XLogP4.08
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 54.08
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 ethane;1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine?
The IUPAC name of ethane;1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine (CID 143895368) is ethane;1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine.
What is the SMILES notation for ethane;1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine?
The canonical SMILES for ethane;1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine is CC.CC.OB1OCc2ccc(NSc3ccccc3)cc21.
What is the InChIKey of ethane;1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine?
The InChIKey is YKOUULMTHBDMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BNO2S.2C2H6/c16-14-13-8-11(7-6-10(13)9-17-14)15-18-12-4-2-1-3-5-12;2*1-2/h1-8,15-16H,9H2;2*1-2H3.
What are the key properties of ethane;1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine?
ethane;1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine has a molecular weight of 317.26 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-hydroxy-N-phenylsulfanyl-3H-2,1-benzoxaborol-6-amine is sourced from PubChem (CID 143895368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).