3-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)sulfanyl]propan-1-amine

C10H14BNO2S — CID 68646376

IUPAC3-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)sulfanyl]propan-1-amine
SMILESNCCCSc1cccc2c1B(O)OC2
InChIInChI=1S/C10H14BNO2S/c12-5-2-6-15-9-4-1-3-8-7-14-11(13)10(8)9/h1,3-4,13H,2,5-7,12H2
InChIKeyKVYUIRMDHCNPDX-UHFFFAOYSA-N
MW223.11 g/mol
LogP0.35
Rot. Bonds4

About 3-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)sulfanyl]propan-1-amine

3-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)sulfanyl]propan-1-amine (PubChem CID 68646376) has the molecular formula C10H14BNO2S and a molecular weight of 223.11 g/mol. Its IUPAC name is 3-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)sulfanyl]propan-1-amine.

Molecular Properties

Compound Name3-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)sulfanyl]propan-1-amine
PubChem CID68646376
Molecular FormulaC10H14BNO2S
Molecular Weight223.11 g/mol
Exact Mass223.08
IUPAC Name3-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)sulfanyl]propan-1-amine
SMILESNCCCSc1cccc2c1B(O)OC2
InChIInChI=1S/C10H14BNO2S/c12-5-2-6-15-9-4-1-3-8-7-14-11(13)10(8)9/h1,3-4,13H,2,5-7,12H2
InChIKeyKVYUIRMDHCNPDX-UHFFFAOYSA-N
XLogP0.35
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.11
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)sulfanyl]propan-1-amine?
The IUPAC name of 3-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)sulfanyl]propan-1-amine (CID 68646376) is 3-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)sulfanyl]propan-1-amine.
What is the SMILES notation for 3-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)sulfanyl]propan-1-amine?
The canonical SMILES for 3-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)sulfanyl]propan-1-amine is NCCCSc1cccc2c1B(O)OC2.
What is the InChIKey of 3-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)sulfanyl]propan-1-amine?
The InChIKey is KVYUIRMDHCNPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BNO2S/c12-5-2-6-15-9-4-1-3-8-7-14-11(13)10(8)9/h1,3-4,13H,2,5-7,12H2.
What are the key properties of 3-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)sulfanyl]propan-1-amine?
3-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)sulfanyl]propan-1-amine has a molecular weight of 223.11 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)sulfanyl]propan-1-amine is sourced from PubChem (CID 68646376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).