methyl 2-[2-sulfanyl-5-(trifluoromethoxy)phenyl]acetate

C10H9F3O3S — CID 170999391

IUPACmethyl 2-[2-sulfanyl-5-(trifluoromethoxy)phenyl]acetate
SMILESCOC(=O)Cc1cc(OC(F)(F)F)ccc1S
InChIInChI=1S/C10H9F3O3S/c1-15-9(14)5-6-4-7(2-3-8(6)17)16-10(11,12)13/h2-4,17H,5H2,1H3
InChIKeyYOHHXQQIWYJVAH-UHFFFAOYSA-N
MW266.24 g/mol
LogP2.59
Rot. Bonds3

About methyl 2-[2-sulfanyl-5-(trifluoromethoxy)phenyl]acetate

methyl 2-[2-sulfanyl-5-(trifluoromethoxy)phenyl]acetate (PubChem CID 170999391) has the molecular formula C10H9F3O3S and a molecular weight of 266.24 g/mol. Its IUPAC name is methyl 2-[2-sulfanyl-5-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-sulfanyl-5-(trifluoromethoxy)phenyl]acetate
PubChem CID170999391
Molecular FormulaC10H9F3O3S
Molecular Weight266.24 g/mol
Exact Mass266.02
IUPAC Namemethyl 2-[2-sulfanyl-5-(trifluoromethoxy)phenyl]acetate
SMILESCOC(=O)Cc1cc(OC(F)(F)F)ccc1S
InChIInChI=1S/C10H9F3O3S/c1-15-9(14)5-6-4-7(2-3-8(6)17)16-10(11,12)13/h2-4,17H,5H2,1H3
InChIKeyYOHHXQQIWYJVAH-UHFFFAOYSA-N
XLogP2.59
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
CID 170999181
methyl 2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170997187
methyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate
CID 170998361
methyl 2-[2-ethoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170998049
methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 170999373
methyl 3-[2-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propanoate
CID 134634475
methyl 2-[2-amino-4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 154815090
methyl 2-[3-hydroxy-5-(trifluoromethoxy)phenyl]acetate
CID 170997161
methyl 2-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]acetate
CID 170999571
ethyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
CID 170999189
ethyl 2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetate
CID 170909645
methyl 2-[4-methyl-2-(trifluoromethoxy)phenyl]acetate
CID 170997204

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-sulfanyl-5-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of methyl 2-[2-sulfanyl-5-(trifluoromethoxy)phenyl]acetate (CID 170999391) is methyl 2-[2-sulfanyl-5-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-sulfanyl-5-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for methyl 2-[2-sulfanyl-5-(trifluoromethoxy)phenyl]acetate is COC(=O)Cc1cc(OC(F)(F)F)ccc1S.
What is the InChIKey of methyl 2-[2-sulfanyl-5-(trifluoromethoxy)phenyl]acetate?
The InChIKey is YOHHXQQIWYJVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O3S/c1-15-9(14)5-6-4-7(2-3-8(6)17)16-10(11,12)13/h2-4,17H,5H2,1H3.
What are the key properties of methyl 2-[2-sulfanyl-5-(trifluoromethoxy)phenyl]acetate?
methyl 2-[2-sulfanyl-5-(trifluoromethoxy)phenyl]acetate has a molecular weight of 266.24 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-sulfanyl-5-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 170999391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).