4-[4-(ethylsulfanylmethyl)benzoyl]morpholine-2-carboxylic acid

C15H19NO4S — CID 119238723

IUPAC4-[4-(ethylsulfanylmethyl)benzoyl]morpholine-2-carboxylic acid
SMILESCCSCc1ccc(C(=O)N2CCOC(C(=O)O)C2)cc1
InChIInChI=1S/C15H19NO4S/c1-2-21-10-11-3-5-12(6-4-11)14(17)16-7-8-20-13(9-16)15(18)19/h3-6,13H,2,7-10H2,1H3,(H,18,19)
InChIKeyBQIKGOUTFPIYNM-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.87
Rot. Bonds5

About 4-[4-(ethylsulfanylmethyl)benzoyl]morpholine-2-carboxylic acid

4-[4-(ethylsulfanylmethyl)benzoyl]morpholine-2-carboxylic acid (PubChem CID 119238723) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-[4-(ethylsulfanylmethyl)benzoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(ethylsulfanylmethyl)benzoyl]morpholine-2-carboxylic acid
PubChem CID119238723
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name4-[4-(ethylsulfanylmethyl)benzoyl]morpholine-2-carboxylic acid
SMILESCCSCc1ccc(C(=O)N2CCOC(C(=O)O)C2)cc1
InChIInChI=1S/C15H19NO4S/c1-2-21-10-11-3-5-12(6-4-11)14(17)16-7-8-20-13(9-16)15(18)19/h3-6,13H,2,7-10H2,1H3,(H,18,19)
InChIKeyBQIKGOUTFPIYNM-UHFFFAOYSA-N
XLogP1.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(ethylsulfanylmethyl)phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110900088
4-[4-(difluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid
CID 119358136
4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholine-2-carboxylic acid
CID 119357981
(3S,4S)-1-[4-(ethylsulfanylmethyl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951276
4-(3-iodo-4-methylbenzoyl)morpholine-2-carboxylic acid
CID 119239111
4-(4-chloro-3-methylbenzoyl)morpholine-2-carboxylic acid
CID 113265061
4-[4-(trifluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid
CID 126795264
4-[4-(2-oxopiperidin-1-yl)benzoyl]morpholine-2-carboxylic acid
CID 126793187
4-(4-prop-2-ynoxybenzoyl)morpholine-2-carboxylic acid
CID 119239020
(2S,3S)-1-[4-(ethylsulfanylmethyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115591
4-(4-piperidin-1-ylsulfonylbenzoyl)morpholine-2-carboxylic acid
CID 119238696
(2R)-4-[4-(4-methylpyrazol-1-yl)benzoyl]morpholine-2-carboxylic acid
CID 129415319

Frequently Asked Questions

What is the IUPAC name of 4-[4-(ethylsulfanylmethyl)benzoyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[4-(ethylsulfanylmethyl)benzoyl]morpholine-2-carboxylic acid (CID 119238723) is 4-[4-(ethylsulfanylmethyl)benzoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[4-(ethylsulfanylmethyl)benzoyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[4-(ethylsulfanylmethyl)benzoyl]morpholine-2-carboxylic acid is CCSCc1ccc(C(=O)N2CCOC(C(=O)O)C2)cc1.
What is the InChIKey of 4-[4-(ethylsulfanylmethyl)benzoyl]morpholine-2-carboxylic acid?
The InChIKey is BQIKGOUTFPIYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-2-21-10-11-3-5-12(6-4-11)14(17)16-7-8-20-13(9-16)15(18)19/h3-6,13H,2,7-10H2,1H3,(H,18,19).
What are the key properties of 4-[4-(ethylsulfanylmethyl)benzoyl]morpholine-2-carboxylic acid?
4-[4-(ethylsulfanylmethyl)benzoyl]morpholine-2-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(ethylsulfanylmethyl)benzoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 119238723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).