S-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl] ethanethioate

C10H10ClFO2S — CID 87086608

IUPACS-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl] ethanethioate
SMILESCOc1ccc(Cl)c(CSC(C)=O)c1F
InChIInChI=1S/C10H10ClFO2S/c1-6(13)15-5-7-8(11)3-4-9(14-2)10(7)12/h3-4H,5H2,1-2H3
InChIKeyOFMMBYZJPQGXBG-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.27
Rot. Bonds3

About S-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl] ethanethioate

S-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl] ethanethioate (PubChem CID 87086608) has the molecular formula C10H10ClFO2S and a molecular weight of 248.71 g/mol. Its IUPAC name is S-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl] ethanethioate
PubChem CID87086608
Molecular FormulaC10H10ClFO2S
Molecular Weight248.71 g/mol
Exact Mass248.01
IUPAC NameS-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl] ethanethioate
SMILESCOc1ccc(Cl)c(CSC(C)=O)c1F
InChIInChI=1S/C10H10ClFO2S/c1-6(13)15-5-7-8(11)3-4-9(14-2)10(7)12/h3-4H,5H2,1-2H3
InChIKeyOFMMBYZJPQGXBG-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Chloro-4-methoxy-2-methylbenzene
CID 458156
4-Chloro-3-(trifluoromethyl)anisole
CID 2773853
1-Chloro-4-ethoxy-3-fluoro-2-vinylbenzene
CID 10798114
1-Chloro-2-(chloromethyl)-3-fluoro-4-methoxybenzene
CID 167728984
4-(4-Chloro-3-methylphenoxy)butyl thiocyanate
CID 40556349
3-[(2-Chloro-5-methoxyphenyl)methylsulfanyl]propane-1,2-diol
CID 121517644
1-Chloro-4-(difluoromethoxy)-2-methylbenzene
CID 2376848
1-[4-Chloro-3-(trifluoromethyl)phenoxy]-3-heptylsulfanylpropan-2-ol
CID 21423855
S-[(2-fluoro-3-methoxyphenyl)methyl] ethanethioate
CID 57728552
S-[(2-fluoro-5-methoxyphenyl)methyl] ethanethioate
CID 57728689
1-Chloro-3-fluoro-4-methoxy-2-propan-2-ylbenzene
CID 57812989
1-Chloro-5-fluoro-4-methoxy-2-propylbenzene
CID 68402140

Frequently Asked Questions

What is the IUPAC name of S-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl] ethanethioate?
The IUPAC name of S-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl] ethanethioate (CID 87086608) is S-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl] ethanethioate.
What is the SMILES notation for S-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl] ethanethioate?
The canonical SMILES for S-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl] ethanethioate is COc1ccc(Cl)c(CSC(C)=O)c1F.
What is the InChIKey of S-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl] ethanethioate?
The InChIKey is OFMMBYZJPQGXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFO2S/c1-6(13)15-5-7-8(11)3-4-9(14-2)10(7)12/h3-4H,5H2,1-2H3.
What are the key properties of S-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl] ethanethioate?
S-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl] ethanethioate has a molecular weight of 248.71 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl] ethanethioate is sourced from PubChem (CID 87086608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).