2-(methylsulfanylmethyl)-1,3-thiazolidine-2,4-dicarboxylic acid

C7H11NO4S2 — CID 76618549

IUPAC2-(methylsulfanylmethyl)-1,3-thiazolidine-2,4-dicarboxylic acid
SMILESCSCC1(C(=O)O)NC(C(=O)O)CS1
InChIInChI=1S/C7H11NO4S2/c1-13-3-7(6(11)12)8-4(2-14-7)5(9)10/h4,8H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeyCMHXBTNKUUDDTP-UHFFFAOYSA-N
MW237.30 g/mol
LogP-0.08
Rot. Bonds4

About 2-(methylsulfanylmethyl)-1,3-thiazolidine-2,4-dicarboxylic acid

2-(methylsulfanylmethyl)-1,3-thiazolidine-2,4-dicarboxylic acid (PubChem CID 76618549) has the molecular formula C7H11NO4S2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)-1,3-thiazolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)-1,3-thiazolidine-2,4-dicarboxylic acid
PubChem CID76618549
Molecular FormulaC7H11NO4S2
Molecular Weight237.30 g/mol
Exact Mass237.01
IUPAC Name2-(methylsulfanylmethyl)-1,3-thiazolidine-2,4-dicarboxylic acid
SMILESCSCC1(C(=O)O)NC(C(=O)O)CS1
InChIInChI=1S/C7H11NO4S2/c1-13-3-7(6(11)12)8-4(2-14-7)5(9)10/h4,8H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeyCMHXBTNKUUDDTP-UHFFFAOYSA-N
XLogP-0.08
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid
CID 10236061
(4R)-2-ethoxycarbonyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid
CID 24749364
(4S)-2-ethyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 107773892
(4S)-2-cyclopropyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 107773917
2-(methylsulfanylmethyl)thiirane-2-carboxylic acid
CID 20818089
(4R)-2-(2,2-dimethylcyclopropyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 130825758
(3R)-8-ethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
CID 7388199
(3S)-7,9-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
CID 107773971
2-cyclopentyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 80500639
2-(2-methoxy-2-methylpropyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 80500611
(4R)-2-butyl-2-tert-butyl-1,3-thiazolidine-4-carboxylic acid
CID 67704629
(3S)-9,9-dimethyl-1-thia-4-azaspiro[4.4]nonane-3-carboxylic acid
CID 107773916

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)-1,3-thiazolidine-2,4-dicarboxylic acid?
The IUPAC name of 2-(methylsulfanylmethyl)-1,3-thiazolidine-2,4-dicarboxylic acid (CID 76618549) is 2-(methylsulfanylmethyl)-1,3-thiazolidine-2,4-dicarboxylic acid.
What is the SMILES notation for 2-(methylsulfanylmethyl)-1,3-thiazolidine-2,4-dicarboxylic acid?
The canonical SMILES for 2-(methylsulfanylmethyl)-1,3-thiazolidine-2,4-dicarboxylic acid is CSCC1(C(=O)O)NC(C(=O)O)CS1.
What is the InChIKey of 2-(methylsulfanylmethyl)-1,3-thiazolidine-2,4-dicarboxylic acid?
The InChIKey is CMHXBTNKUUDDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4S2/c1-13-3-7(6(11)12)8-4(2-14-7)5(9)10/h4,8H,2-3H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-(methylsulfanylmethyl)-1,3-thiazolidine-2,4-dicarboxylic acid?
2-(methylsulfanylmethyl)-1,3-thiazolidine-2,4-dicarboxylic acid has a molecular weight of 237.30 g/mol, XLogP of -0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)-1,3-thiazolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 76618549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).