3-prop-2-enylsulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid

C10H17NO4S2 — CID 79673383

IUPAC3-prop-2-enylsulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESC=CCS(=O)(=O)N1C(CCC)SCC1C(=O)O
InChIInChI=1S/C10H17NO4S2/c1-3-5-9-11(17(14,15)6-4-2)8(7-16-9)10(12)13/h4,8-9H,2-3,5-7H2,1H3,(H,12,13)
InChIKeyAARNSJGWTDKQTG-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.13
Rot. Bonds6

About 3-prop-2-enylsulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid

3-prop-2-enylsulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 79673383) has the molecular formula C10H17NO4S2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-prop-2-enylsulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-prop-2-enylsulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID79673383
Molecular FormulaC10H17NO4S2
Molecular Weight279.38 g/mol
Exact Mass279.06
IUPAC Name3-prop-2-enylsulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESC=CCS(=O)(=O)N1C(CCC)SCC1C(=O)O
InChIInChI=1S/C10H17NO4S2/c1-3-5-9-11(17(14,15)6-4-2)8(7-16-9)10(12)13/h4,8-9H,2-3,5-7H2,1H3,(H,12,13)
InChIKeyAARNSJGWTDKQTG-UHFFFAOYSA-N
XLogP1.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylsulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-prop-2-enylsulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid (CID 79673383) is 3-prop-2-enylsulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-prop-2-enylsulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-prop-2-enylsulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid is C=CCS(=O)(=O)N1C(CCC)SCC1C(=O)O.
What is the InChIKey of 3-prop-2-enylsulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is AARNSJGWTDKQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S2/c1-3-5-9-11(17(14,15)6-4-2)8(7-16-9)10(12)13/h4,8-9H,2-3,5-7H2,1H3,(H,12,13).
What are the key properties of 3-prop-2-enylsulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid?
3-prop-2-enylsulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 279.38 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylsulfonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 79673383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).