2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid

C13H13Cl2NO3S — CID 66445224

IUPAC2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2NO3S/c14-10-2-1-8(5-11(10)15)13(19)16-3-4-20-7-9(16)6-12(17)18/h1-2,5,9H,3-4,6-7H2,(H,17,18)
InChIKeyQGICVVHZBOILKW-UHFFFAOYSA-N
MW334.22 g/mol
LogP3.03
Rot. Bonds3

About 2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid

2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66445224) has the molecular formula C13H13Cl2NO3S and a molecular weight of 334.22 g/mol. Its IUPAC name is 2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
PubChem CID66445224
Molecular FormulaC13H13Cl2NO3S
Molecular Weight334.22 g/mol
Exact Mass333.00
IUPAC Name2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2NO3S/c14-10-2-1-8(5-11(10)15)13(19)16-3-4-20-7-9(16)6-12(17)18/h1-2,5,9H,3-4,6-7H2,(H,17,18)
InChIKeyQGICVVHZBOILKW-UHFFFAOYSA-N
XLogP3.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-chloro-5-hydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 106500352
2-[4-(pyridazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113352819
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-(5-chlorothiophene-2-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444651
2-[4-(4-chloro-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445815
2-[4-(6-chloropyridine-2-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444450
2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119211027
2-[4-[4-(3,3,3-trifluoropropyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 120520719
2-[4-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119211050
2-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)thiomorpholin-3-yl]acetic acid
CID 119210810
2-[4-[3-(sulfamoylmethyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210932

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid (CID 66445224) is 2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is QGICVVHZBOILKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO3S/c14-10-2-1-8(5-11(10)15)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-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid?
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 334.22 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66445224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).