methyl 2-chloro-2-ethylsulfanyl-2-fluoroacetate

C5H8ClFO2S — CID 10899378

IUPACmethyl 2-chloro-2-ethylsulfanyl-2-fluoroacetate
SMILESCCSC(F)(Cl)C(=O)OC
InChIInChI=1S/C5H8ClFO2S/c1-3-10-5(6,7)4(8)9-2/h3H2,1-2H3
InChIKeyDTZORMFMFCCYJD-UHFFFAOYSA-N
MW186.63 g/mol
LogP1.77
Rot. Bonds3

About methyl 2-chloro-2-ethylsulfanyl-2-fluoroacetate

methyl 2-chloro-2-ethylsulfanyl-2-fluoroacetate (PubChem CID 10899378) has the molecular formula C5H8ClFO2S and a molecular weight of 186.63 g/mol. Its IUPAC name is methyl 2-chloro-2-ethylsulfanyl-2-fluoroacetate.

Molecular Properties

Compound Namemethyl 2-chloro-2-ethylsulfanyl-2-fluoroacetate
PubChem CID10899378
Molecular FormulaC5H8ClFO2S
Molecular Weight186.63 g/mol
Exact Mass185.99
IUPAC Namemethyl 2-chloro-2-ethylsulfanyl-2-fluoroacetate
SMILESCCSC(F)(Cl)C(=O)OC
InChIInChI=1S/C5H8ClFO2S/c1-3-10-5(6,7)4(8)9-2/h3H2,1-2H3
InChIKeyDTZORMFMFCCYJD-UHFFFAOYSA-N
XLogP1.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.63
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
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methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
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dimethyl 2-(chloromethyl)-2-fluoropropanedioate
CID 118607733
methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 20742589
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
methyl 2-amino-2-fluorobutanoate;hydrochloride
CID 142778169
methyl 2,2-difluoro-3-methoxypropanoate
CID 2769543
methyl 2,2-difluoroheptadecanoate
CID 150501536
methyl 3-methyl-3-propylsulfanylbutanoate
CID 88577551
methyl 2,2-difluorodecanoate
CID 22025599
ethylsulfanyl 2,2,2-trifluoroacetate
CID 14978961
methyl 2-bromo-2-chloropropanoate
CID 11052670

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-2-ethylsulfanyl-2-fluoroacetate?
The IUPAC name of methyl 2-chloro-2-ethylsulfanyl-2-fluoroacetate (CID 10899378) is methyl 2-chloro-2-ethylsulfanyl-2-fluoroacetate.
What is the SMILES notation for methyl 2-chloro-2-ethylsulfanyl-2-fluoroacetate?
The canonical SMILES for methyl 2-chloro-2-ethylsulfanyl-2-fluoroacetate is CCSC(F)(Cl)C(=O)OC.
What is the InChIKey of methyl 2-chloro-2-ethylsulfanyl-2-fluoroacetate?
The InChIKey is DTZORMFMFCCYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClFO2S/c1-3-10-5(6,7)4(8)9-2/h3H2,1-2H3.
What are the key properties of methyl 2-chloro-2-ethylsulfanyl-2-fluoroacetate?
methyl 2-chloro-2-ethylsulfanyl-2-fluoroacetate has a molecular weight of 186.63 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-2-ethylsulfanyl-2-fluoroacetate is sourced from PubChem (CID 10899378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).