methyl 3-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-2-methylpropanoate

C13H17FO3S — CID 113453500

IUPACmethyl 3-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSCc1cccc(OC)c1F
InChIInChI=1S/C13H17FO3S/c1-9(13(15)17-3)7-18-8-10-5-4-6-11(16-2)12(10)14/h4-6,9H,7-8H2,1-3H3
InChIKeyKIWUUOSJBOHHIA-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.88
Rot. Bonds6

About methyl 3-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-2-methylpropanoate

methyl 3-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-2-methylpropanoate (PubChem CID 113453500) has the molecular formula C13H17FO3S and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl 3-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-2-methylpropanoate
PubChem CID113453500
Molecular FormulaC13H17FO3S
Molecular Weight272.34 g/mol
Exact Mass272.09
IUPAC Namemethyl 3-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSCc1cccc(OC)c1F
InChIInChI=1S/C13H17FO3S/c1-9(13(15)17-3)7-18-8-10-5-4-6-11(16-2)12(10)14/h4-6,9H,7-8H2,1-3H3
InChIKeyKIWUUOSJBOHHIA-UHFFFAOYSA-N
XLogP2.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2-carbamoylphenyl)methylsulfanyl]-2-methylpropanoate
CID 66113999
methyl 3-(2-(18F)fluoro-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599478
methyl (2R)-3-(2-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 59809197
4-amino-1-(2-fluoro-3-methoxyphenyl)pentan-2-one
CID 116555997
4-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylpentan-2-one
CID 116612356
methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-2-methylpropanoate
CID 103172037
4-(2-fluoro-3-methoxyphenyl)-3-methylbutanoic acid
CID 104795667
1-(2-fluoro-3-methoxyphenyl)-3-propan-2-ylsulfanylpropan-2-ol
CID 104793618
1-[4-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]phenyl]ethanone
CID 104794994
3-amino-4,4,4-trifluoro-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-one
CID 116593098
2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]propanoic acid
CID 104794331
methyl 2-methyl-3-[(2-methylquinolin-4-yl)methylsulfanyl]propanoate
CID 78992949

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-2-methylpropanoate (CID 113453500) is methyl 3-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-2-methylpropanoate is COC(=O)C(C)CSCc1cccc(OC)c1F.
What is the InChIKey of methyl 3-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-2-methylpropanoate?
The InChIKey is KIWUUOSJBOHHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3S/c1-9(13(15)17-3)7-18-8-10-5-4-6-11(16-2)12(10)14/h4-6,9H,7-8H2,1-3H3.
What are the key properties of methyl 3-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-2-methylpropanoate?
methyl 3-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-2-methylpropanoate has a molecular weight of 272.34 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-2-methylpropanoate is sourced from PubChem (CID 113453500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).