ethane;S-methyl 1-hydroxy-3H-2,1-benzoxaborole-6-carbothioate

C11H15BO3S — CID 163369772

IUPACethane;S-methyl 1-hydroxy-3H-2,1-benzoxaborole-6-carbothioate
SMILESCC.CSC(=O)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C9H9BO3S.C2H6/c1-14-9(11)6-2-3-7-5-13-10(12)8(7)4-6;1-2/h2-4,12H,5H2,1H3;1-2H3
InChIKeyGTRFSWTXLFOFMF-UHFFFAOYSA-N
MW238.12 g/mol
LogP1.43
Rot. Bonds1

About ethane;S-methyl 1-hydroxy-3H-2,1-benzoxaborole-6-carbothioate

ethane;S-methyl 1-hydroxy-3H-2,1-benzoxaborole-6-carbothioate (PubChem CID 163369772) has the molecular formula C11H15BO3S and a molecular weight of 238.12 g/mol. Its IUPAC name is ethane;S-methyl 1-hydroxy-3H-2,1-benzoxaborole-6-carbothioate.

Molecular Properties

Compound Nameethane;S-methyl 1-hydroxy-3H-2,1-benzoxaborole-6-carbothioate
PubChem CID163369772
Molecular FormulaC11H15BO3S
Molecular Weight238.12 g/mol
Exact Mass238.08
IUPAC Nameethane;S-methyl 1-hydroxy-3H-2,1-benzoxaborole-6-carbothioate
SMILESCC.CSC(=O)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C9H9BO3S.C2H6/c1-14-9(11)6-2-3-7-5-13-10(12)8(7)4-6;1-2/h2-4,12H,5H2,1H3;1-2H3
InChIKeyGTRFSWTXLFOFMF-UHFFFAOYSA-N
XLogP1.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 51.43
H-Bond Donors ≤ 51
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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Related Compounds

N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-methylacetamide
CID 58404201
3-trimethylsilylpropyl 1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
CID 140761896
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one
CID 147159189
1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]ethanone
CID 162662140
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one
CID 58404079
5,5,5-trifluoro-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pentan-1-one
CID 159456075
2-[2-[ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]ethyl-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]acetic acid
CID 163369804
methyl 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzoate
CID 143895404
4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzamide
CID 71568157
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one
CID 148831057
ethane;1-hydroxy-3H-2,1-benzoxaborole
CID 90904169
N-tert-butyl-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide
CID 86281660

Frequently Asked Questions

What is the IUPAC name of ethane;S-methyl 1-hydroxy-3H-2,1-benzoxaborole-6-carbothioate?
The IUPAC name of ethane;S-methyl 1-hydroxy-3H-2,1-benzoxaborole-6-carbothioate (CID 163369772) is ethane;S-methyl 1-hydroxy-3H-2,1-benzoxaborole-6-carbothioate.
What is the SMILES notation for ethane;S-methyl 1-hydroxy-3H-2,1-benzoxaborole-6-carbothioate?
The canonical SMILES for ethane;S-methyl 1-hydroxy-3H-2,1-benzoxaborole-6-carbothioate is CC.CSC(=O)c1ccc2c(c1)B(O)OC2.
What is the InChIKey of ethane;S-methyl 1-hydroxy-3H-2,1-benzoxaborole-6-carbothioate?
The InChIKey is GTRFSWTXLFOFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BO3S.C2H6/c1-14-9(11)6-2-3-7-5-13-10(12)8(7)4-6;1-2/h2-4,12H,5H2,1H3;1-2H3.
What are the key properties of ethane;S-methyl 1-hydroxy-3H-2,1-benzoxaborole-6-carbothioate?
ethane;S-methyl 1-hydroxy-3H-2,1-benzoxaborole-6-carbothioate has a molecular weight of 238.12 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;S-methyl 1-hydroxy-3H-2,1-benzoxaborole-6-carbothioate is sourced from PubChem (CID 163369772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).