2,2-dimethyl-3-(thiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid

C11H17NO3S — CID 25219933

IUPAC2,2-dimethyl-3-(thiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)N1CCSCC1
InChIInChI=1S/C11H17NO3S/c1-11(2)7(8(11)10(14)15)9(13)12-3-5-16-6-4-12/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyPADFSQCARWKJKL-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.92
Rot. Bonds2

About 2,2-dimethyl-3-(thiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid

2,2-dimethyl-3-(thiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid (PubChem CID 25219933) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 2,2-dimethyl-3-(thiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(thiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid
PubChem CID25219933
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name2,2-dimethyl-3-(thiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)N1CCSCC1
InChIInChI=1S/C11H17NO3S/c1-11(2)7(8(11)10(14)15)9(13)12-3-5-16-6-4-12/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyPADFSQCARWKJKL-UHFFFAOYSA-N
XLogP0.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(thiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-(thiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid (CID 25219933) is 2,2-dimethyl-3-(thiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-(thiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-(thiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)N1CCSCC1.
What is the InChIKey of 2,2-dimethyl-3-(thiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid?
The InChIKey is PADFSQCARWKJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-11(2)7(8(11)10(14)15)9(13)12-3-5-16-6-4-12/h7-8H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2,2-dimethyl-3-(thiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-(thiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid has a molecular weight of 243.33 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(thiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 25219933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).