methyl 2-[3-fluoro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoate

C15H17FO3S — CID 67264965

IUPACmethyl 2-[3-fluoro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(C=C2SCCC2O)c(F)c1
InChIInChI=1S/C15H17FO3S/c1-9(15(18)19-2)10-3-4-11(12(16)7-10)8-14-13(17)5-6-20-14/h3-4,7-9,13,17H,5-6H2,1-2H3
InChIKeyVATUBYYQDIDXDX-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.94
Rot. Bonds3

About methyl 2-[3-fluoro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoate

methyl 2-[3-fluoro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoate (PubChem CID 67264965) has the molecular formula C15H17FO3S and a molecular weight of 296.36 g/mol. Its IUPAC name is methyl 2-[3-fluoro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-fluoro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoate
PubChem CID67264965
Molecular FormulaC15H17FO3S
Molecular Weight296.36 g/mol
Exact Mass296.09
IUPAC Namemethyl 2-[3-fluoro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(C=C2SCCC2O)c(F)c1
InChIInChI=1S/C15H17FO3S/c1-9(15(18)19-2)10-3-4-11(12(16)7-10)8-14-13(17)5-6-20-14/h3-4,7-9,13,17H,5-6H2,1-2H3
InChIKeyVATUBYYQDIDXDX-UHFFFAOYSA-N
XLogP2.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-Fluoro-4-(((1,2-trans)-2-hydroxycyclopentyl)methyl)phenyl)propanoic acid
CID 52948356
2-(2-Fluoro-4-(((1,2-cis)-2-hydroxycyclopentyl)methyl)phenyl)propanoic acid
CID 52941067
2-[2-fluoro-4-((1S,2S)-2-hydroxycyclo-pentylthio)phenyl]propionic acid
CID 60155355
Benzeneacetic acid, 4-(1,3-dithiolan-2-yl)-alpha-methyl-
CID 206205
Benzeneacetic acid, 4-(1,3-oxathiolan-2-yl)-alpha-methyl-
CID 206206
(2R)-2-[4-(4-methyl-2-oxo-3H-thiophen-5-yl)phenyl]propanoic acid
CID 154699984
Methyl 2-(2-hydroxy-2-phenylacetyl)sulfanylacetate
CID 312236
Butyl 2-(2-hydroxy-2-phenylacetyl)sulfanylacetate
CID 315100
Methyl 3-(2-hydroxy-2-phenylacetyl)sulfanylpropanoate
CID 315101
(2R/S)-2-[4-(2-Fluoro-1-hydroxy-2-methylpropyl)-phenyl]-propionic acid methyl ester
CID 25020810
Methyl 2-tert-butylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 134876405
methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 102533423

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-fluoro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoate?
The IUPAC name of methyl 2-[3-fluoro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoate (CID 67264965) is methyl 2-[3-fluoro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoate.
What is the SMILES notation for methyl 2-[3-fluoro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoate?
The canonical SMILES for methyl 2-[3-fluoro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoate is COC(=O)C(C)c1ccc(C=C2SCCC2O)c(F)c1.
What is the InChIKey of methyl 2-[3-fluoro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoate?
The InChIKey is VATUBYYQDIDXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO3S/c1-9(15(18)19-2)10-3-4-11(12(16)7-10)8-14-13(17)5-6-20-14/h3-4,7-9,13,17H,5-6H2,1-2H3.
What are the key properties of methyl 2-[3-fluoro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoate?
methyl 2-[3-fluoro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoate has a molecular weight of 296.36 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-fluoro-4-[(3-hydroxythiolan-2-ylidene)methyl]phenyl]propanoate is sourced from PubChem (CID 67264965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).