2-(1-oxo-1-sulfanyloxybutan-2-yl)-1,3-thiazolidine-4-carboxylic acid

C8H13NO4S2 — CID 21427058

IUPAC2-(1-oxo-1-sulfanyloxybutan-2-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCC(C(=O)OS)C1NC(C(=O)O)CS1
InChIInChI=1S/C8H13NO4S2/c1-2-4(8(12)13-14)6-9-5(3-15-6)7(10)11/h4-6,9,14H,2-3H2,1H3,(H,10,11)
InChIKeyCWTUPBGNLREMCP-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.52
Rot. Bonds4

About 2-(1-oxo-1-sulfanyloxybutan-2-yl)-1,3-thiazolidine-4-carboxylic acid

2-(1-oxo-1-sulfanyloxybutan-2-yl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 21427058) has the molecular formula C8H13NO4S2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(1-oxo-1-sulfanyloxybutan-2-yl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-oxo-1-sulfanyloxybutan-2-yl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID21427058
Molecular FormulaC8H13NO4S2
Molecular Weight251.33 g/mol
Exact Mass251.03
IUPAC Name2-(1-oxo-1-sulfanyloxybutan-2-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCC(C(=O)OS)C1NC(C(=O)O)CS1
InChIInChI=1S/C8H13NO4S2/c1-2-4(8(12)13-14)6-9-5(3-15-6)7(10)11/h4-6,9,14H,2-3H2,1H3,(H,10,11)
InChIKeyCWTUPBGNLREMCP-UHFFFAOYSA-N
XLogP0.52
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-Ethoxy-2-oxoethyl)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid
CID 272755
2,2,5,5-Tetramethylthiazolidine-4-carboxylic acid hydrochloride
CID 3015648
Penicilloic acid
CID 52921568
2,2,5,5-Tetramethylthiazolidine-4-carboxylic acid
CID 93964
2-Isopropyl-5,5-dimethylthiazolidine-4-carboxylic acid
CID 98398
(4S)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid
CID 2725071
2-Tert-butyl-1,3-thiazolidine-4-carboxylic acid
CID 3734985
2-(2-Methylpropyl)-1,3-thiazolidine-4-carboxylic acid
CID 22368030
2,5,5-Trimethylthiazolidine-4-carboxylic acid
CID 189933
5,5-Dimethylthiazolidine-2,4-dicarboxylic acid
CID 3035723
(4R)-2-tert-butyl-1,3-thiazolidine-4-carboxylic acid
CID 2727677
(4S)-2-tert-butyl-1,3-thiazolidine-4-carboxylic acid
CID 107773719

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxo-1-sulfanyloxybutan-2-yl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(1-oxo-1-sulfanyloxybutan-2-yl)-1,3-thiazolidine-4-carboxylic acid (CID 21427058) is 2-(1-oxo-1-sulfanyloxybutan-2-yl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(1-oxo-1-sulfanyloxybutan-2-yl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(1-oxo-1-sulfanyloxybutan-2-yl)-1,3-thiazolidine-4-carboxylic acid is CCC(C(=O)OS)C1NC(C(=O)O)CS1.
What is the InChIKey of 2-(1-oxo-1-sulfanyloxybutan-2-yl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is CWTUPBGNLREMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4S2/c1-2-4(8(12)13-14)6-9-5(3-15-6)7(10)11/h4-6,9,14H,2-3H2,1H3,(H,10,11).
What are the key properties of 2-(1-oxo-1-sulfanyloxybutan-2-yl)-1,3-thiazolidine-4-carboxylic acid?
2-(1-oxo-1-sulfanyloxybutan-2-yl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxo-1-sulfanyloxybutan-2-yl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 21427058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).