CID 158943354

C9H9BFO2S — CID 158943354

IUPAC—
SMILESCOc1cccc(F)c1C(C)=O.[B]=S
InChIInChI=1S/C9H9FO2.BS/c1-6(11)9-7(10)4-3-5-8(9)12-2;1-2/h3-5H,1-2H3;
InChIKeyLLPACDMYQZDXAZ-UHFFFAOYSA-N
MW211.05 g/mol
LogP2.30
Rot. Bonds2

About CID 158943354

CID 158943354 (PubChem CID 158943354) has the molecular formula C9H9BFO2S and a molecular weight of 211.05 g/mol.

Molecular Properties

Compound NameCID 158943354
PubChem CID158943354
Molecular FormulaC9H9BFO2S
Molecular Weight211.05 g/mol
Exact Mass211.04
IUPAC Name—
SMILESCOc1cccc(F)c1C(C)=O.[B]=S
InChIInChI=1S/C9H9FO2.BS/c1-6(11)9-7(10)4-3-5-8(9)12-2;1-2/h3-5H,1-2H3;
InChIKeyLLPACDMYQZDXAZ-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.05
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6-fluoro-3-methoxy-2-methylphenyl)ethanone
CID 84658392
(2-fluoro-6-methoxyphenyl)-(2-hydroxy-6-methoxyphenyl)methanone
CID 14629523
1-[2-(4-ethyl-2-methoxyphenoxy)-6-fluorophenyl]ethanone
CID 107665218
1-(3-fluoro-6-methoxy-2-methylphenyl)ethanone
CID 84658391
(3,5-difluorophenyl)-(2-fluoro-6-methoxyphenyl)methanone
CID 79020458
2-amino-1-(2-fluoro-6-methoxyphenyl)propan-1-one
CID 83808441
1-[2-(3,5-difluorophenoxy)-6-fluorophenyl]ethanone
CID 62785607
1-[2-(3-bromo-4-fluorophenoxy)-6-fluorophenyl]ethanone
CID 83235123
N-(4-acetylphenyl)-2-fluoro-6-methoxybenzamide
CID 65434404
(2-acetyl-3-methoxyphenyl) acetate
CID 15090735
1-(2-chloro-6-methoxyphenyl)ethanone
CID 71464357
3-(2-acetyl-3-fluorophenoxy)-5-methoxybenzonitrile
CID 103567815

Frequently Asked Questions

What is the IUPAC name of CID 158943354?
The IUPAC name of CID 158943354 (CID 158943354) is not available.
What is the SMILES notation for CID 158943354?
The canonical SMILES for CID 158943354 is COc1cccc(F)c1C(C)=O.[B]=S.
What is the InChIKey of CID 158943354?
The InChIKey is LLPACDMYQZDXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO2.BS/c1-6(11)9-7(10)4-3-5-8(9)12-2;1-2/h3-5H,1-2H3;.
What are the key properties of CID 158943354?
CID 158943354 has a molecular weight of 211.05 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158943354 is sourced from PubChem (CID 158943354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).