5,5-bis(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid

C6H11NO2S — CID 140960157

IUPAC5,5-bis(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid
SMILES[2H]CC1(C[2H])SCNC1C(=O)O
InChIInChI=1S/C6H11NO2S/c1-6(2)4(5(8)9)7-3-10-6/h4,7H,3H2,1-2H3,(H,8,9)/i1D,2D
InChIKeyPMQQFSDIECYOQV-QDNHWIQGSA-N
MW163.24 g/mol
LogP0.51
Rot. Bonds3

About 5,5-bis(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid

5,5-bis(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 140960157) has the molecular formula C6H11NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is 5,5-bis(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name5,5-bis(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID140960157
Molecular FormulaC6H11NO2S
Molecular Weight163.24 g/mol
Exact Mass163.06
IUPAC Name5,5-bis(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid
SMILES[2H]CC1(C[2H])SCNC1C(=O)O
InChIInChI=1S/C6H11NO2S/c1-6(2)4(5(8)9)7-3-10-6/h4,7H,3H2,1-2H3,(H,8,9)/i1D,2D
InChIKeyPMQQFSDIECYOQV-QDNHWIQGSA-N
XLogP0.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 5,5-bis(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid (CID 140960157) is 5,5-bis(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 5,5-bis(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 5,5-bis(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid is [2H]CC1(C[2H])SCNC1C(=O)O.
What is the InChIKey of 5,5-bis(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is PMQQFSDIECYOQV-QDNHWIQGSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-6(2)4(5(8)9)7-3-10-6/h4,7H,3H2,1-2H3,(H,8,9)/i1D,2D.
What are the key properties of 5,5-bis(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid?
5,5-bis(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 163.24 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 140960157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).