3-[5-fluoro-2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid

C15H18FNO2S — CID 77016306

IUPAC3-[5-fluoro-2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
SMILESCC1CSCCN1Cc1ccc(F)cc1C=CC(=O)O
InChIInChI=1S/C15H18FNO2S/c1-11-10-20-7-6-17(11)9-13-2-4-14(16)8-12(13)3-5-15(18)19/h2-5,8,11H,6-7,9-10H2,1H3,(H,18,19)
InChIKeyKEXWXFPTONNCIF-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.86
Rot. Bonds4

About 3-[5-fluoro-2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid

3-[5-fluoro-2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 77016306) has the molecular formula C15H18FNO2S and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[5-fluoro-2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-fluoro-2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID77016306
Molecular FormulaC15H18FNO2S
Molecular Weight295.38 g/mol
Exact Mass295.10
IUPAC Name3-[5-fluoro-2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
SMILESCC1CSCCN1Cc1ccc(F)cc1C=CC(=O)O
InChIInChI=1S/C15H18FNO2S/c1-11-10-20-7-6-17(11)9-13-2-4-14(16)8-12(13)3-5-15(18)19/h2-5,8,11H,6-7,9-10H2,1H3,(H,18,19)
InChIKeyKEXWXFPTONNCIF-UHFFFAOYSA-N
XLogP2.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-fluoro-2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid (CID 77016306) is 3-[5-fluoro-2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-fluoro-2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-fluoro-2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid is CC1CSCCN1Cc1ccc(F)cc1C=CC(=O)O.
What is the InChIKey of 3-[5-fluoro-2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is KEXWXFPTONNCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO2S/c1-11-10-20-7-6-17(11)9-13-2-4-14(16)8-12(13)3-5-15(18)19/h2-5,8,11H,6-7,9-10H2,1H3,(H,18,19).
What are the key properties of 3-[5-fluoro-2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid?
3-[5-fluoro-2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77016306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).