2-but-3-ynyl-1,3-thiazolidine

C7H11NS — CID 3058775

IUPAC2-but-3-ynyl-1,3-thiazolidine
SMILESC#CCCC1NCCS1
InChIInChI=1S/C7H11NS/c1-2-3-4-7-8-5-6-9-7/h1,7-8H,3-6H2
InChIKeyAWNMZYWNQKGUGS-UHFFFAOYSA-N
MW141.24 g/mol
LogP1.06
Rot. Bonds2

About 2-but-3-ynyl-1,3-thiazolidine

2-but-3-ynyl-1,3-thiazolidine (PubChem CID 3058775) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is 2-but-3-ynyl-1,3-thiazolidine.

Molecular Properties

Compound Name2-but-3-ynyl-1,3-thiazolidine
PubChem CID3058775
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name2-but-3-ynyl-1,3-thiazolidine
SMILESC#CCCC1NCCS1
InChIInChI=1S/C7H11NS/c1-2-3-4-7-8-5-6-9-7/h1,7-8H,3-6H2
InChIKeyAWNMZYWNQKGUGS-UHFFFAOYSA-N
XLogP1.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynyl-1,3-thiazolidine?
The IUPAC name of 2-but-3-ynyl-1,3-thiazolidine (CID 3058775) is 2-but-3-ynyl-1,3-thiazolidine.
What is the SMILES notation for 2-but-3-ynyl-1,3-thiazolidine?
The canonical SMILES for 2-but-3-ynyl-1,3-thiazolidine is C#CCCC1NCCS1.
What is the InChIKey of 2-but-3-ynyl-1,3-thiazolidine?
The InChIKey is AWNMZYWNQKGUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS/c1-2-3-4-7-8-5-6-9-7/h1,7-8H,3-6H2.
What are the key properties of 2-but-3-ynyl-1,3-thiazolidine?
2-but-3-ynyl-1,3-thiazolidine has a molecular weight of 141.24 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynyl-1,3-thiazolidine is sourced from PubChem (CID 3058775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).