2-[4-(2,3-difluoro-6-nitrophenyl)thiomorpholin-3-yl]acetic acid

C12H12F2N2O4S — CID 66443526

IUPAC2-[4-(2,3-difluoro-6-nitrophenyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1c1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C12H12F2N2O4S/c13-8-1-2-9(16(19)20)12(11(8)14)15-3-4-21-6-7(15)5-10(17)18/h1-2,7H,3-6H2,(H,17,18)
InChIKeyXLKKOMXWZXOEHN-UHFFFAOYSA-N
MW318.30 g/mol
LogP2.27
Rot. Bonds4

About 2-[4-(2,3-difluoro-6-nitrophenyl)thiomorpholin-3-yl]acetic acid

2-[4-(2,3-difluoro-6-nitrophenyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66443526) has the molecular formula C12H12F2N2O4S and a molecular weight of 318.30 g/mol. Its IUPAC name is 2-[4-(2,3-difluoro-6-nitrophenyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,3-difluoro-6-nitrophenyl)thiomorpholin-3-yl]acetic acid
PubChem CID66443526
Molecular FormulaC12H12F2N2O4S
Molecular Weight318.30 g/mol
Exact Mass318.05
IUPAC Name2-[4-(2,3-difluoro-6-nitrophenyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1c1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C12H12F2N2O4S/c13-8-1-2-9(16(19)20)12(11(8)14)15-3-4-21-6-7(15)5-10(17)18/h1-2,7H,3-6H2,(H,17,18)
InChIKeyXLKKOMXWZXOEHN-UHFFFAOYSA-N
XLogP2.27
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.27
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-nitro-4-pyridinyl)thiomorpholin-3-yl]acetic acid
CID 66444709
2-[4-[(4-chloro-2-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66443371
2-[4-[2-(2-nitrophenyl)ethyl]thiomorpholin-3-yl]acetic acid
CID 66442950
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-[(3-fluoro-5-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 115980899
4-(4-chloro-5-fluoro-2-nitrophenyl)thiomorpholine-3-carboxylic acid
CID 82904902
2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 114850994
2-[4-(2,2-difluoroethyl)thiomorpholin-3-yl]acetic acid
CID 66445733
2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992
2-[4-(2-fluoro-5-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid
CID 66443907
(3S)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-3-ol
CID 104892831

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-difluoro-6-nitrophenyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(2,3-difluoro-6-nitrophenyl)thiomorpholin-3-yl]acetic acid (CID 66443526) is 2-[4-(2,3-difluoro-6-nitrophenyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,3-difluoro-6-nitrophenyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2,3-difluoro-6-nitrophenyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1c1c([N+](=O)[O-])ccc(F)c1F.
What is the InChIKey of 2-[4-(2,3-difluoro-6-nitrophenyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is XLKKOMXWZXOEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O4S/c13-8-1-2-9(16(19)20)12(11(8)14)15-3-4-21-6-7(15)5-10(17)18/h1-2,7H,3-6H2,(H,17,18).
What are the key properties of 2-[4-(2,3-difluoro-6-nitrophenyl)thiomorpholin-3-yl]acetic acid?
2-[4-(2,3-difluoro-6-nitrophenyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 318.30 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-difluoro-6-nitrophenyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66443526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).