2-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid

C11H17NO5S2 — CID 66377123

IUPAC2-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid
SMILESCCS(=O)(=O)C1CSCCN1C(=O)C1CC1C(=O)O
InChIInChI=1S/C11H17NO5S2/c1-2-19(16,17)9-6-18-4-3-12(9)10(13)7-5-8(7)11(14)15/h7-9H,2-6H2,1H3,(H,14,15)
InChIKeyADIVWAGPGCKYMZ-UHFFFAOYSA-N
MW307.39 g/mol
LogP0.04
Rot. Bonds4

About 2-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid

2-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid (PubChem CID 66377123) has the molecular formula C11H17NO5S2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid
PubChem CID66377123
Molecular FormulaC11H17NO5S2
Molecular Weight307.39 g/mol
Exact Mass307.05
IUPAC Name2-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid
SMILESCCS(=O)(=O)C1CSCCN1C(=O)C1CC1C(=O)O
InChIInChI=1S/C11H17NO5S2/c1-2-19(16,17)9-6-18-4-3-12(9)10(13)7-5-8(7)11(14)15/h7-9H,2-6H2,1H3,(H,14,15)
InChIKeyADIVWAGPGCKYMZ-UHFFFAOYSA-N
XLogP0.04
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-aminooxolan-3-yl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66376972
[2-(aminomethyl)cyclopentyl]-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66375815
4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid
CID 77135722
4-(3-ethylsulfonylthiomorpholin-4-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77135692
(3-ethylsulfonylthiomorpholin-4-yl)-[(2R)-pyrrolidin-2-yl]methanone
CID 104901244
(2R)-1-(3-ethylsulfonylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 66377773
azepan-1-yl-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 116656575
5-(3-ethylsulfonylthiomorpholine-4-carbonyl)piperazin-2-one
CID 107436946
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)butan-1-one
CID 66377754
2-[ethyl-(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]acetic acid
CID 66375645
(2S)-2-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylpentan-1-one
CID 66377946
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpropan-1-one
CID 66378329

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid (CID 66377123) is 2-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid is CCS(=O)(=O)C1CSCCN1C(=O)C1CC1C(=O)O.
What is the InChIKey of 2-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid?
The InChIKey is ADIVWAGPGCKYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S2/c1-2-19(16,17)9-6-18-4-3-12(9)10(13)7-5-8(7)11(14)15/h7-9H,2-6H2,1H3,(H,14,15).
What are the key properties of 2-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid?
2-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid has a molecular weight of 307.39 g/mol, XLogP of 0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66377123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).