4-[2-(difluoromethylsulfanyl)benzoyl]thiomorpholine-3-carboxylic acid

C13H13F2NO3S2 — CID 82903831

IUPAC4-[2-(difluoromethylsulfanyl)benzoyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)c1ccccc1SC(F)F
InChIInChI=1S/C13H13F2NO3S2/c14-13(15)21-10-4-2-1-3-8(10)11(17)16-5-6-20-7-9(16)12(18)19/h1-4,9,13H,5-7H2,(H,18,19)
InChIKeyZUNWYCGBOZXMDJ-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.64
Rot. Bonds4

About 4-[2-(difluoromethylsulfanyl)benzoyl]thiomorpholine-3-carboxylic acid

4-[2-(difluoromethylsulfanyl)benzoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82903831) has the molecular formula C13H13F2NO3S2 and a molecular weight of 333.38 g/mol. Its IUPAC name is 4-[2-(difluoromethylsulfanyl)benzoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(difluoromethylsulfanyl)benzoyl]thiomorpholine-3-carboxylic acid
PubChem CID82903831
Molecular FormulaC13H13F2NO3S2
Molecular Weight333.38 g/mol
Exact Mass333.03
IUPAC Name4-[2-(difluoromethylsulfanyl)benzoyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)c1ccccc1SC(F)F
InChIInChI=1S/C13H13F2NO3S2/c14-13(15)21-10-4-2-1-3-8(10)11(17)16-5-6-20-7-9(16)12(18)19/h1-4,9,13H,5-7H2,(H,18,19)
InChIKeyZUNWYCGBOZXMDJ-UHFFFAOYSA-N
XLogP2.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-chlorobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979560
4-(2-bromobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979585
4-(2-bromopyridine-3-carbonyl)thiomorpholine-3-carboxylic acid
CID 114037179
4-(2,4-dihydroxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901491
4-(3-fluoropyridine-4-carbonyl)thiomorpholine-3-carboxylic acid
CID 82901483
4-(2-hydroxy-5-methylbenzoyl)thiomorpholine-3-carboxylic acid
CID 78980529
4-(4-chloro-2-hydroxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901277
4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid
CID 82904926
[2-(difluoromethylsulfanyl)phenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 63106593
[2-(difluoromethylsulfanyl)phenyl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 122345707
1-[2-[[2-(2-carboxypiperidine-1-carbonyl)phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid
CID 10346856
1-[2-(difluoromethylsulfanyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63722076

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethylsulfanyl)benzoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[2-(difluoromethylsulfanyl)benzoyl]thiomorpholine-3-carboxylic acid (CID 82903831) is 4-[2-(difluoromethylsulfanyl)benzoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-(difluoromethylsulfanyl)benzoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-(difluoromethylsulfanyl)benzoyl]thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)c1ccccc1SC(F)F.
What is the InChIKey of 4-[2-(difluoromethylsulfanyl)benzoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is ZUNWYCGBOZXMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3S2/c14-13(15)21-10-4-2-1-3-8(10)11(17)16-5-6-20-7-9(16)12(18)19/h1-4,9,13H,5-7H2,(H,18,19).
What are the key properties of 4-[2-(difluoromethylsulfanyl)benzoyl]thiomorpholine-3-carboxylic acid?
4-[2-(difluoromethylsulfanyl)benzoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 333.38 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethylsulfanyl)benzoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82903831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).