S-[2-fluoro-5-(2-oxoethyl)phenyl] N,N-dimethylcarbamothioate

C11H12FNO2S — CID 89040567

IUPACS-[2-fluoro-5-(2-oxoethyl)phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1cc(CC=O)ccc1F
InChIInChI=1S/C11H12FNO2S/c1-13(2)11(15)16-10-7-8(5-6-14)3-4-9(10)12/h3-4,6-7H,5H2,1-2H3
InChIKeyDDMZQUIPUCCFAG-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.34
Rot. Bonds3

About S-[2-fluoro-5-(2-oxoethyl)phenyl] N,N-dimethylcarbamothioate

S-[2-fluoro-5-(2-oxoethyl)phenyl] N,N-dimethylcarbamothioate (PubChem CID 89040567) has the molecular formula C11H12FNO2S and a molecular weight of 241.29 g/mol. Its IUPAC name is S-[2-fluoro-5-(2-oxoethyl)phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[2-fluoro-5-(2-oxoethyl)phenyl] N,N-dimethylcarbamothioate
PubChem CID89040567
Molecular FormulaC11H12FNO2S
Molecular Weight241.29 g/mol
Exact Mass241.06
IUPAC NameS-[2-fluoro-5-(2-oxoethyl)phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1cc(CC=O)ccc1F
InChIInChI=1S/C11H12FNO2S/c1-13(2)11(15)16-10-7-8(5-6-14)3-4-9(10)12/h3-4,6-7H,5H2,1-2H3
InChIKeyDDMZQUIPUCCFAG-UHFFFAOYSA-N
XLogP2.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-fluoro-5-(2-oxoethyl)benzoate
CID 57443298
2-(3-fluoro-4-methoxyphenyl)acetaldehyde
CID 62796139
S-(5-amino-2-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate
CID 11107715
3-[3-(dimethylamino)-4-fluorophenyl]-2-methylpropanoic acid
CID 115112870
ethane;2-[4-(2-oxoethyl)phenyl]acetaldehyde
CID 90946532
2-methyl-2-[4-(2-oxoethyl)phenyl]propanoic acid
CID 141497215
S-(2-formyl-4-methoxyphenyl) N,N-dimethylcarbamothioate
CID 121223557
N-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166420
N-(5-ethyl-2-fluorophenyl)-N-methylacetamide
CID 150244406
4-(5-ethyl-2-fluorophenyl)sulfanyl-N-formylpentanamide
CID 170951735
2-(4-fluorophenyl)acetaldehyde;propane
CID 142055613
2-[4-(dimethylamino)phenyl]acetaldehyde
CID 15114335

Frequently Asked Questions

What is the IUPAC name of S-[2-fluoro-5-(2-oxoethyl)phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[2-fluoro-5-(2-oxoethyl)phenyl] N,N-dimethylcarbamothioate (CID 89040567) is S-[2-fluoro-5-(2-oxoethyl)phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[2-fluoro-5-(2-oxoethyl)phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[2-fluoro-5-(2-oxoethyl)phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1cc(CC=O)ccc1F.
What is the InChIKey of S-[2-fluoro-5-(2-oxoethyl)phenyl] N,N-dimethylcarbamothioate?
The InChIKey is DDMZQUIPUCCFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2S/c1-13(2)11(15)16-10-7-8(5-6-14)3-4-9(10)12/h3-4,6-7H,5H2,1-2H3.
What are the key properties of S-[2-fluoro-5-(2-oxoethyl)phenyl] N,N-dimethylcarbamothioate?
S-[2-fluoro-5-(2-oxoethyl)phenyl] N,N-dimethylcarbamothioate has a molecular weight of 241.29 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-fluoro-5-(2-oxoethyl)phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 89040567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).