methyl 2-[2-fluoro-4-(2-methoxyethylsulfanyl)phenyl]acetate

C12H15FO3S — CID 90344647

IUPACmethyl 2-[2-fluoro-4-(2-methoxyethylsulfanyl)phenyl]acetate
SMILESCOCCSc1ccc(CC(=O)OC)c(F)c1
InChIInChI=1S/C12H15FO3S/c1-15-5-6-17-10-4-3-9(11(13)8-10)7-12(14)16-2/h3-4,8H,5-7H2,1-2H3
InChIKeySIPVBAZYZRFRSJ-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.28
Rot. Bonds6

About methyl 2-[2-fluoro-4-(2-methoxyethylsulfanyl)phenyl]acetate

methyl 2-[2-fluoro-4-(2-methoxyethylsulfanyl)phenyl]acetate (PubChem CID 90344647) has the molecular formula C12H15FO3S and a molecular weight of 258.31 g/mol. Its IUPAC name is methyl 2-[2-fluoro-4-(2-methoxyethylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-fluoro-4-(2-methoxyethylsulfanyl)phenyl]acetate
PubChem CID90344647
Molecular FormulaC12H15FO3S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Namemethyl 2-[2-fluoro-4-(2-methoxyethylsulfanyl)phenyl]acetate
SMILESCOCCSc1ccc(CC(=O)OC)c(F)c1
InChIInChI=1S/C12H15FO3S/c1-15-5-6-17-10-4-3-9(11(13)8-10)7-12(14)16-2/h3-4,8H,5-7H2,1-2H3
InChIKeySIPVBAZYZRFRSJ-UHFFFAOYSA-N
XLogP2.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(Methylthio)phenylacetic acid
CID 4983912
Benzeneacetic acid, 4-((1-methylethyl)thio)-
CID 198975
2-Phenyl-2-(phenylsulfanyl)acetic acid
CID 239605
2-[4-(Propane-2-sulfonyl)phenyl]acetic acid
CID 30545073
Ethyl (4-(methylthio)phenyl)acetate
CID 10512649
2-[2-(Methylsulfanyl)phenyl]acetic acid
CID 12533891
3-[4-(Methylsulfanyl)phenyl]propanoic acid
CID 3801098
Benzeneacetic acid, alpha-methyl-4-((1-methylethyl)thio)-
CID 3075986
Ethyl 4-thiomethylbenzoylformate
CID 2758911
2-(4-(Ethanesulfonyl)phenyl)acetic acid
CID 4329829
3-(Methylthio)phenylacetic acid
CID 2737461
2-[2-Fluoro-4-(2-oxocyclopentyl)sulfanylphenyl]propanoic acid
CID 60155354

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-fluoro-4-(2-methoxyethylsulfanyl)phenyl]acetate?
The IUPAC name of methyl 2-[2-fluoro-4-(2-methoxyethylsulfanyl)phenyl]acetate (CID 90344647) is methyl 2-[2-fluoro-4-(2-methoxyethylsulfanyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-fluoro-4-(2-methoxyethylsulfanyl)phenyl]acetate?
The canonical SMILES for methyl 2-[2-fluoro-4-(2-methoxyethylsulfanyl)phenyl]acetate is COCCSc1ccc(CC(=O)OC)c(F)c1.
What is the InChIKey of methyl 2-[2-fluoro-4-(2-methoxyethylsulfanyl)phenyl]acetate?
The InChIKey is SIPVBAZYZRFRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3S/c1-15-5-6-17-10-4-3-9(11(13)8-10)7-12(14)16-2/h3-4,8H,5-7H2,1-2H3.
What are the key properties of methyl 2-[2-fluoro-4-(2-methoxyethylsulfanyl)phenyl]acetate?
methyl 2-[2-fluoro-4-(2-methoxyethylsulfanyl)phenyl]acetate has a molecular weight of 258.31 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-fluoro-4-(2-methoxyethylsulfanyl)phenyl]acetate is sourced from PubChem (CID 90344647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).