S-propyl N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate

C11H14BNO3S — CID 147711467

IUPACS-propyl N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate
SMILESCCCSC(=O)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C11H14BNO3S/c1-2-5-17-11(14)13-9-4-3-8-7-16-12(15)10(8)6-9/h3-4,6,15H,2,5,7H2,1H3,(H,13,14)
InChIKeyGUUFRYIIXBIPMK-UHFFFAOYSA-N
MW251.12 g/mol
LogP1.58
Rot. Bonds3

About S-propyl N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate

S-propyl N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate (PubChem CID 147711467) has the molecular formula C11H14BNO3S and a molecular weight of 251.12 g/mol. Its IUPAC name is S-propyl N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate.

Molecular Properties

Compound NameS-propyl N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate
PubChem CID147711467
Molecular FormulaC11H14BNO3S
Molecular Weight251.12 g/mol
Exact Mass251.08
IUPAC NameS-propyl N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate
SMILESCCCSC(=O)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C11H14BNO3S/c1-2-5-17-11(14)13-9-4-3-8-7-16-12(15)10(8)6-9/h3-4,6,15H,2,5,7H2,1H3,(H,13,14)
InChIKeyGUUFRYIIXBIPMK-UHFFFAOYSA-N
XLogP1.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-propyl N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate?
The IUPAC name of S-propyl N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate (CID 147711467) is S-propyl N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate.
What is the SMILES notation for S-propyl N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate?
The canonical SMILES for S-propyl N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate is CCCSC(=O)Nc1ccc2c(c1)B(O)OC2.
What is the InChIKey of S-propyl N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate?
The InChIKey is GUUFRYIIXBIPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BNO3S/c1-2-5-17-11(14)13-9-4-3-8-7-16-12(15)10(8)6-9/h3-4,6,15H,2,5,7H2,1H3,(H,13,14).
What are the key properties of S-propyl N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate?
S-propyl N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate has a molecular weight of 251.12 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-propyl N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate is sourced from PubChem (CID 147711467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).