2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid

C14H15F2NO4S — CID 119211027

IUPAC2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H15F2NO4S/c15-14(16)21-11-3-1-9(2-4-11)13(20)17-5-6-22-8-10(17)7-12(18)19/h1-4,10,14H,5-8H2,(H,18,19)
InChIKeyQLTYSHYVNXHKRI-UHFFFAOYSA-N
MW331.34 g/mol
LogP2.32
Rot. Bonds5

About 2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid

2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119211027) has the molecular formula C14H15F2NO4S and a molecular weight of 331.34 g/mol. Its IUPAC name is 2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid
PubChem CID119211027
Molecular FormulaC14H15F2NO4S
Molecular Weight331.34 g/mol
Exact Mass331.07
IUPAC Name2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H15F2NO4S/c15-14(16)21-11-3-1-9(2-4-11)13(20)17-5-6-22-8-10(17)7-12(18)19/h1-4,10,14H,5-8H2,(H,18,19)
InChIKeyQLTYSHYVNXHKRI-UHFFFAOYSA-N
XLogP2.32
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]thiomorpholin-3-yl]acetic acid
CID 119210151
2-[4-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210082
2-[4-[4-(phenoxymethyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210867
2-[4-[4-(3,3,3-trifluoropropyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 120520719
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
2-[4-(pyridazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113352819
2-[1-[4-(difluoromethoxy)benzoyl]azetidin-3-yl]acetic acid
CID 64605420
2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 107702692
2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107971553
2-[4-[4-(2-oxoimidazolidin-1-yl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210102
2-[4-(6-phenoxypyridine-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 120520635
2-[4-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210708

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid (CID 119211027) is 2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is QLTYSHYVNXHKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO4S/c15-14(16)21-11-3-1-9(2-4-11)13(20)17-5-6-22-8-10(17)7-12(18)19/h1-4,10,14H,5-8H2,(H,18,19).
What are the key properties of 2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 331.34 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119211027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).