O-propyl N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate

C11H13BClNO3S — CID 147675055

IUPACO-propyl N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate
SMILESCCCOC(=S)Nc1cc2c(cc1Cl)COB2O
InChIInChI=1S/C11H13BClNO3S/c1-2-3-16-11(18)14-10-5-8-7(4-9(10)13)6-17-12(8)15/h4-5,15H,2-3,6H2,1H3,(H,14,18)
InChIKeyGNZRBSRNMZSDPO-UHFFFAOYSA-N
MW285.56 g/mol
LogP1.68
Rot. Bonds3

About O-propyl N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate

O-propyl N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate (PubChem CID 147675055) has the molecular formula C11H13BClNO3S and a molecular weight of 285.56 g/mol. Its IUPAC name is O-propyl N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate.

Molecular Properties

Compound NameO-propyl N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate
PubChem CID147675055
Molecular FormulaC11H13BClNO3S
Molecular Weight285.56 g/mol
Exact Mass285.04
IUPAC NameO-propyl N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate
SMILESCCCOC(=S)Nc1cc2c(cc1Cl)COB2O
InChIInChI=1S/C11H13BClNO3S/c1-2-3-16-11(18)14-10-5-8-7(4-9(10)13)6-17-12(8)15/h4-5,15H,2-3,6H2,1H3,(H,14,18)
InChIKeyGNZRBSRNMZSDPO-UHFFFAOYSA-N
XLogP1.68
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.56
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-[(4-fluorophenyl)methyl] N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate
CID 147228040
O-propyl N-[2-methyl-5-(propoxycarbothioylamino)phenyl]carbamothioate
CID 118643367
5-chloro-1-hydroxy-N-(1-hydroxybutan-2-yl)-3H-2,1-benzoxaborole-6-carboxamide
CID 140761779
5-chloro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborole
CID 142601937
5-chloro-6-(2-cyclopropylethyl)-1-hydroxy-3H-2,1-benzoxaborole
CID 161346504
5-chloro-6-(3,4-dimethylphenyl)-1-hydroxy-3H-2,1-benzoxaborole
CID 140829353
(E)-1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-(2-chloroprop-2-enoxy)methanimine
CID 91810813
1-hydroxy-5-methyl-3,7-dihydrooxaborolo[3,4-f][2,1]benzoxaborole
CID 59420255
ethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate
CID 147035571
ethane;N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,2-dimethylbutanamide
CID 143267078
1-hydroxy-3H-[1,3]dioxolo[4,5-f][2,1]benzoxaborole
CID 24966980
5-chloro-6-(2-chlorothiophen-3-yl)-1-hydroxy-3H-2,1-benzoxaborole
CID 140829460

Frequently Asked Questions

What is the IUPAC name of O-propyl N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate?
The IUPAC name of O-propyl N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate (CID 147675055) is O-propyl N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate.
What is the SMILES notation for O-propyl N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate?
The canonical SMILES for O-propyl N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate is CCCOC(=S)Nc1cc2c(cc1Cl)COB2O.
What is the InChIKey of O-propyl N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate?
The InChIKey is GNZRBSRNMZSDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BClNO3S/c1-2-3-16-11(18)14-10-5-8-7(4-9(10)13)6-17-12(8)15/h4-5,15H,2-3,6H2,1H3,(H,14,18).
What are the key properties of O-propyl N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate?
O-propyl N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate has a molecular weight of 285.56 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-propyl N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate is sourced from PubChem (CID 147675055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).