ethyl 6-chloro-2-fluoro-3-methylsulfanylbenzoate

C10H10ClFO2S — CID 164894969

IUPACethyl 6-chloro-2-fluoro-3-methylsulfanylbenzoate
SMILESCCOC(=O)c1c(Cl)ccc(SC)c1F
InChIInChI=1S/C10H10ClFO2S/c1-3-14-10(13)8-6(11)4-5-7(15-2)9(8)12/h4-5H,3H2,1-2H3
InChIKeyGSYQEKHBTGHKEA-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.38
Rot. Bonds3

About ethyl 6-chloro-2-fluoro-3-methylsulfanylbenzoate

ethyl 6-chloro-2-fluoro-3-methylsulfanylbenzoate (PubChem CID 164894969) has the molecular formula C10H10ClFO2S and a molecular weight of 248.71 g/mol. Its IUPAC name is ethyl 6-chloro-2-fluoro-3-methylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 6-chloro-2-fluoro-3-methylsulfanylbenzoate
PubChem CID164894969
Molecular FormulaC10H10ClFO2S
Molecular Weight248.71 g/mol
Exact Mass248.01
IUPAC Nameethyl 6-chloro-2-fluoro-3-methylsulfanylbenzoate
SMILESCCOC(=O)c1c(Cl)ccc(SC)c1F
InChIInChI=1S/C10H10ClFO2S/c1-3-14-10(13)8-6(11)4-5-7(15-2)9(8)12/h4-5H,3H2,1-2H3
InChIKeyGSYQEKHBTGHKEA-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-amino-6-chloro-2-fluorobenzoate
CID 59418461
ethyl 6-chloro-3-fluoro-2-methylbenzoate
CID 130921289
1-(6-chloro-2-fluoro-3-methylsulfanylphenyl)-2,2-difluoroethanone
CID 171366434
ethyl 6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzoate
CID 86692264
ethyl 3,6-dichloro-2-hydroxybenzoate
CID 130788208
ethyl 2,6-dichloro-3-methylbenzoate
CID 130783153
ethyl 4-chloro-2,3-difluorobenzoate
CID 46311295
ethyl 3-chloro-2,5,6-trifluorobenzoate
CID 134644179
ethyl 2-methyl-6-methylsulfanylbenzoate
CID 91880992
ethyl 4-chloro-2,3,6-trifluorobenzoate
CID 134643432
ethyl 2-(bromomethyl)-3,6-dichlorobenzoate
CID 86723724
ethyl 3-chloro-2-ethoxy-6-fluorobenzoate
CID 163198213

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-fluoro-3-methylsulfanylbenzoate?
The IUPAC name of ethyl 6-chloro-2-fluoro-3-methylsulfanylbenzoate (CID 164894969) is ethyl 6-chloro-2-fluoro-3-methylsulfanylbenzoate.
What is the SMILES notation for ethyl 6-chloro-2-fluoro-3-methylsulfanylbenzoate?
The canonical SMILES for ethyl 6-chloro-2-fluoro-3-methylsulfanylbenzoate is CCOC(=O)c1c(Cl)ccc(SC)c1F.
What is the InChIKey of ethyl 6-chloro-2-fluoro-3-methylsulfanylbenzoate?
The InChIKey is GSYQEKHBTGHKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFO2S/c1-3-14-10(13)8-6(11)4-5-7(15-2)9(8)12/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 6-chloro-2-fluoro-3-methylsulfanylbenzoate?
ethyl 6-chloro-2-fluoro-3-methylsulfanylbenzoate has a molecular weight of 248.71 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-fluoro-3-methylsulfanylbenzoate is sourced from PubChem (CID 164894969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).