2-[4-[(2,3-difluorophenyl)methyl]thiomorpholin-3-yl]acetic acid

C13H15F2NO2S — CID 66444778

IUPAC2-[4-[(2,3-difluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1Cc1cccc(F)c1F
InChIInChI=1S/C13H15F2NO2S/c14-11-3-1-2-9(13(11)15)7-16-4-5-19-8-10(16)6-12(17)18/h1-3,10H,4-8H2,(H,17,18)
InChIKeyUVHKQCPIVXMYJK-UHFFFAOYSA-N
MW287.33 g/mol
LogP2.36
Rot. Bonds4

About 2-[4-[(2,3-difluorophenyl)methyl]thiomorpholin-3-yl]acetic acid

2-[4-[(2,3-difluorophenyl)methyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66444778) has the molecular formula C13H15F2NO2S and a molecular weight of 287.33 g/mol. Its IUPAC name is 2-[4-[(2,3-difluorophenyl)methyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2,3-difluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
PubChem CID66444778
Molecular FormulaC13H15F2NO2S
Molecular Weight287.33 g/mol
Exact Mass287.08
IUPAC Name2-[4-[(2,3-difluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1Cc1cccc(F)c1F
InChIInChI=1S/C13H15F2NO2S/c14-11-3-1-2-9(13(11)15)7-16-4-5-19-8-10(16)6-12(17)18/h1-3,10H,4-8H2,(H,17,18)
InChIKeyUVHKQCPIVXMYJK-UHFFFAOYSA-N
XLogP2.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992
2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 114850994
2-[4-[(4-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66420012
2-[4-[(2-methyl-3-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66443984
2-[4-[(1-methylindol-3-yl)methyl]thiomorpholin-3-yl]acetic acid
CID 66443800
2-[4-[(2,4-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66421183
2-[4-[(2-chloro-6-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 113277191
2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66445166
2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]acetic acid
CID 79606347
2-[4-[2-(2-nitrophenyl)ethyl]thiomorpholin-3-yl]acetic acid
CID 66442950
2-[4-[(4-chloro-2-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66443371
2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiomorpholin-3-yl]acetic acid
CID 66421974

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,3-difluorophenyl)methyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(2,3-difluorophenyl)methyl]thiomorpholin-3-yl]acetic acid (CID 66444778) is 2-[4-[(2,3-difluorophenyl)methyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2,3-difluorophenyl)methyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(2,3-difluorophenyl)methyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1Cc1cccc(F)c1F.
What is the InChIKey of 2-[4-[(2,3-difluorophenyl)methyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is UVHKQCPIVXMYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2S/c14-11-3-1-2-9(13(11)15)7-16-4-5-19-8-10(16)6-12(17)18/h1-3,10H,4-8H2,(H,17,18).
What are the key properties of 2-[4-[(2,3-difluorophenyl)methyl]thiomorpholin-3-yl]acetic acid?
2-[4-[(2,3-difluorophenyl)methyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 287.33 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,3-difluorophenyl)methyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66444778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).