(4S)-3-(3-acetylsulfanylpropanoyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

C11H17NO4S2 — CID 18397283

IUPAC(4S)-3-(3-acetylsulfanylpropanoyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)SCCC(=O)N1CSC(C)(C)[C@@H]1C(=O)O
InChIInChI=1S/C11H17NO4S2/c1-7(13)17-5-4-8(14)12-6-18-11(2,3)9(12)10(15)16/h9H,4-6H2,1-3H3,(H,15,16)/t9-/m0/s1
InChIKeyIAGLMBFTLHSJJX-VIFPVBQESA-N
MW291.39 g/mol
LogP1.42
Rot. Bonds4

About (4S)-3-(3-acetylsulfanylpropanoyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

(4S)-3-(3-acetylsulfanylpropanoyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 18397283) has the molecular formula C11H17NO4S2 and a molecular weight of 291.39 g/mol. Its IUPAC name is (4S)-3-(3-acetylsulfanylpropanoyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-3-(3-acetylsulfanylpropanoyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID18397283
Molecular FormulaC11H17NO4S2
Molecular Weight291.39 g/mol
Exact Mass291.06
IUPAC Name(4S)-3-(3-acetylsulfanylpropanoyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)SCCC(=O)N1CSC(C)(C)[C@@H]1C(=O)O
InChIInChI=1S/C11H17NO4S2/c1-7(13)17-5-4-8(14)12-6-18-11(2,3)9(12)10(15)16/h9H,4-6H2,1-3H3,(H,15,16)/t9-/m0/s1
InChIKeyIAGLMBFTLHSJJX-VIFPVBQESA-N
XLogP1.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-(3-acetylsulfanylpropanoyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4S)-3-(3-acetylsulfanylpropanoyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 18397283) is (4S)-3-(3-acetylsulfanylpropanoyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-3-(3-acetylsulfanylpropanoyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-3-(3-acetylsulfanylpropanoyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is CC(=O)SCCC(=O)N1CSC(C)(C)[C@@H]1C(=O)O.
What is the InChIKey of (4S)-3-(3-acetylsulfanylpropanoyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is IAGLMBFTLHSJJX-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17NO4S2/c1-7(13)17-5-4-8(14)12-6-18-11(2,3)9(12)10(15)16/h9H,4-6H2,1-3H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (4S)-3-(3-acetylsulfanylpropanoyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
(4S)-3-(3-acetylsulfanylpropanoyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(3-acetylsulfanylpropanoyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 18397283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).