2-[4-(4-chloro-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid

C13H13ClFNO3S — CID 66445815

IUPAC2-[4-(4-chloro-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C13H13ClFNO3S/c14-8-1-2-10(11(15)5-8)13(19)16-3-4-20-7-9(16)6-12(17)18/h1-2,5,9H,3-4,6-7H2,(H,17,18)
InChIKeyMLXACPLJWBSMRR-UHFFFAOYSA-N
MW317.77 g/mol
LogP2.51
Rot. Bonds3

About 2-[4-(4-chloro-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid

2-[4-(4-chloro-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66445815) has the molecular formula C13H13ClFNO3S and a molecular weight of 317.77 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chloro-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
PubChem CID66445815
Molecular FormulaC13H13ClFNO3S
Molecular Weight317.77 g/mol
Exact Mass317.03
IUPAC Name2-[4-(4-chloro-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C13H13ClFNO3S/c14-8-1-2-10(11(15)5-8)13(19)16-3-4-20-7-9(16)6-12(17)18/h1-2,5,9H,3-4,6-7H2,(H,17,18)
InChIKeyMLXACPLJWBSMRR-UHFFFAOYSA-N
XLogP2.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-amino-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107794602
2-[4-(2-chloro-5-hydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 106500352
2-[4-[(4-chloro-2-fluorophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 114850994
2-[4-(6-chloro-2-cyclopropylquinoline-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 120520741
2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 114343400
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
2-[4-(3-bromo-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107949323
2-[4-[(2,4-dichlorophenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66443337
2-[4-(5-chlorothiophene-2-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444651
2-[4-[3-(3-chlorophenyl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid
CID 77134280
2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445043
2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 107702692

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-chloro-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid (CID 66445815) is 2-[4-(4-chloro-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chloro-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chloro-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)c1ccc(Cl)cc1F.
What is the InChIKey of 2-[4-(4-chloro-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is MLXACPLJWBSMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO3S/c14-8-1-2-10(11(15)5-8)13(19)16-3-4-20-7-9(16)6-12(17)18/h1-2,5,9H,3-4,6-7H2,(H,17,18).
What are the key properties of 2-[4-(4-chloro-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid?
2-[4-(4-chloro-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 317.77 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66445815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).