2-[4-[(3-fluoro-5-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid

C13H15FN2O4S — CID 115980899

IUPAC2-[4-[(3-fluoro-5-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15FN2O4S/c14-10-3-9(4-11(5-10)16(19)20)7-15-1-2-21-8-12(15)6-13(17)18/h3-5,12H,1-2,6-8H2,(H,17,18)
InChIKeyOTNMOPHTSUXTSU-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.13
Rot. Bonds5

About 2-[4-[(3-fluoro-5-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid

2-[4-[(3-fluoro-5-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid (PubChem CID 115980899) has the molecular formula C13H15FN2O4S and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[4-[(3-fluoro-5-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-fluoro-5-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
PubChem CID115980899
Molecular FormulaC13H15FN2O4S
Molecular Weight314.34 g/mol
Exact Mass314.07
IUPAC Name2-[4-[(3-fluoro-5-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15FN2O4S/c14-10-3-9(4-11(5-10)16(19)20)7-15-1-2-21-8-12(15)6-13(17)18/h3-5,12H,1-2,6-8H2,(H,17,18)
InChIKeyOTNMOPHTSUXTSU-UHFFFAOYSA-N
XLogP2.13
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66445166
2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992
1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 112648136
2-[4-[(4-hydroxyphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66420012
2-[4-[(4-chloro-2-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66443371
1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpiperidine-2-carboxylic acid
CID 107072256
2-[4-[(2,3-difluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66444778
2-[4-[(2-methyl-3-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66443984
2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 114850994
1-[(3-fluoro-5-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid
CID 107440023
3-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]propanoic acid
CID 115980913
2-[4-[(4-bromo-3-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66479716

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-fluoro-5-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(3-fluoro-5-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid (CID 115980899) is 2-[4-[(3-fluoro-5-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3-fluoro-5-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(3-fluoro-5-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1Cc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-[(3-fluoro-5-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is OTNMOPHTSUXTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4S/c14-10-3-9(4-11(5-10)16(19)20)7-15-1-2-21-8-12(15)6-13(17)18/h3-5,12H,1-2,6-8H2,(H,17,18).
What are the key properties of 2-[4-[(3-fluoro-5-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid?
2-[4-[(3-fluoro-5-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 314.34 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluoro-5-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 115980899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).