1-[(3R)-2-hydroxy-3-(1-methyltetrazol-5-yl)sulfanyl-3,4-dihydro-1,2-benzoxaborinin-8-yl]ethenol

C12H13BN4O3S — CID 90274801

IUPAC1-[(3R)-2-hydroxy-3-(1-methyltetrazol-5-yl)sulfanyl-3,4-dihydro-1,2-benzoxaborinin-8-yl]ethenol
SMILESC=C(O)c1cccc2c1OB(O)[C@@H](Sc1nnnn1C)C2
InChIInChI=1S/C12H13BN4O3S/c1-7(18)9-5-3-4-8-6-10(13(19)20-11(8)9)21-12-14-15-16-17(12)2/h3-5,10,18-19H,1,6H2,2H3/t10-/m0/s1
InChIKeyLRKCCJXHFYSCLU-JTQLQIEISA-N
MW304.14 g/mol
LogP0.85
Rot. Bonds3

About 1-[(3R)-2-hydroxy-3-(1-methyltetrazol-5-yl)sulfanyl-3,4-dihydro-1,2-benzoxaborinin-8-yl]ethenol

1-[(3R)-2-hydroxy-3-(1-methyltetrazol-5-yl)sulfanyl-3,4-dihydro-1,2-benzoxaborinin-8-yl]ethenol (PubChem CID 90274801) has the molecular formula C12H13BN4O3S and a molecular weight of 304.14 g/mol. Its IUPAC name is 1-[(3R)-2-hydroxy-3-(1-methyltetrazol-5-yl)sulfanyl-3,4-dihydro-1,2-benzoxaborinin-8-yl]ethenol.

Molecular Properties

Compound Name1-[(3R)-2-hydroxy-3-(1-methyltetrazol-5-yl)sulfanyl-3,4-dihydro-1,2-benzoxaborinin-8-yl]ethenol
PubChem CID90274801
Molecular FormulaC12H13BN4O3S
Molecular Weight304.14 g/mol
Exact Mass304.08
IUPAC Name1-[(3R)-2-hydroxy-3-(1-methyltetrazol-5-yl)sulfanyl-3,4-dihydro-1,2-benzoxaborinin-8-yl]ethenol
SMILESC=C(O)c1cccc2c1OB(O)[C@@H](Sc1nnnn1C)C2
InChIInChI=1S/C12H13BN4O3S/c1-7(18)9-5-3-4-8-6-10(13(19)20-11(8)9)21-12-14-15-16-17(12)2/h3-5,10,18-19H,1,6H2,2H3/t10-/m0/s1
InChIKeyLRKCCJXHFYSCLU-JTQLQIEISA-N
XLogP0.85
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-2-hydroxy-3-(1-methyltetrazol-5-yl)sulfanyl-3,4-dihydro-1,2-benzoxaborinin-8-yl]ethenol?
The IUPAC name of 1-[(3R)-2-hydroxy-3-(1-methyltetrazol-5-yl)sulfanyl-3,4-dihydro-1,2-benzoxaborinin-8-yl]ethenol (CID 90274801) is 1-[(3R)-2-hydroxy-3-(1-methyltetrazol-5-yl)sulfanyl-3,4-dihydro-1,2-benzoxaborinin-8-yl]ethenol.
What is the SMILES notation for 1-[(3R)-2-hydroxy-3-(1-methyltetrazol-5-yl)sulfanyl-3,4-dihydro-1,2-benzoxaborinin-8-yl]ethenol?
The canonical SMILES for 1-[(3R)-2-hydroxy-3-(1-methyltetrazol-5-yl)sulfanyl-3,4-dihydro-1,2-benzoxaborinin-8-yl]ethenol is C=C(O)c1cccc2c1OB(O)[C@@H](Sc1nnnn1C)C2.
What is the InChIKey of 1-[(3R)-2-hydroxy-3-(1-methyltetrazol-5-yl)sulfanyl-3,4-dihydro-1,2-benzoxaborinin-8-yl]ethenol?
The InChIKey is LRKCCJXHFYSCLU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13BN4O3S/c1-7(18)9-5-3-4-8-6-10(13(19)20-11(8)9)21-12-14-15-16-17(12)2/h3-5,10,18-19H,1,6H2,2H3/t10-/m0/s1.
What are the key properties of 1-[(3R)-2-hydroxy-3-(1-methyltetrazol-5-yl)sulfanyl-3,4-dihydro-1,2-benzoxaborinin-8-yl]ethenol?
1-[(3R)-2-hydroxy-3-(1-methyltetrazol-5-yl)sulfanyl-3,4-dihydro-1,2-benzoxaborinin-8-yl]ethenol has a molecular weight of 304.14 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-2-hydroxy-3-(1-methyltetrazol-5-yl)sulfanyl-3,4-dihydro-1,2-benzoxaborinin-8-yl]ethenol is sourced from PubChem (CID 90274801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).