2-[(E)-hept-3-en-6-ynyl]-2-methyl-1,3-thiazolidine

C11H17NS — CID 6447470

IUPAC2-[(E)-hept-3-en-6-ynyl]-2-methyl-1,3-thiazolidine
SMILESC#CC/C=C/CCC1(C)NCCS1
InChIInChI=1S/C11H17NS/c1-3-4-5-6-7-8-11(2)12-9-10-13-11/h1,5-6,12H,4,7-10H2,2H3/b6-5+
InChIKeyUFWLFKVFTBWEBG-AATRIKPKSA-N
MW195.33 g/mol
LogP2.40
Rot. Bonds4

About 2-[(E)-hept-3-en-6-ynyl]-2-methyl-1,3-thiazolidine

2-[(E)-hept-3-en-6-ynyl]-2-methyl-1,3-thiazolidine (PubChem CID 6447470) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is 2-[(E)-hept-3-en-6-ynyl]-2-methyl-1,3-thiazolidine.

Molecular Properties

Compound Name2-[(E)-hept-3-en-6-ynyl]-2-methyl-1,3-thiazolidine
PubChem CID6447470
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name2-[(E)-hept-3-en-6-ynyl]-2-methyl-1,3-thiazolidine
SMILESC#CC/C=C/CCC1(C)NCCS1
InChIInChI=1S/C11H17NS/c1-3-4-5-6-7-8-11(2)12-9-10-13-11/h1,5-6,12H,4,7-10H2,2H3/b6-5+
InChIKeyUFWLFKVFTBWEBG-AATRIKPKSA-N
XLogP2.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-hept-3-en-6-ynyl]-2-methyl-1,3-thiazolidine?
The IUPAC name of 2-[(E)-hept-3-en-6-ynyl]-2-methyl-1,3-thiazolidine (CID 6447470) is 2-[(E)-hept-3-en-6-ynyl]-2-methyl-1,3-thiazolidine.
What is the SMILES notation for 2-[(E)-hept-3-en-6-ynyl]-2-methyl-1,3-thiazolidine?
The canonical SMILES for 2-[(E)-hept-3-en-6-ynyl]-2-methyl-1,3-thiazolidine is C#CC/C=C/CCC1(C)NCCS1.
What is the InChIKey of 2-[(E)-hept-3-en-6-ynyl]-2-methyl-1,3-thiazolidine?
The InChIKey is UFWLFKVFTBWEBG-AATRIKPKSA-N. The full InChI is InChI=1S/C11H17NS/c1-3-4-5-6-7-8-11(2)12-9-10-13-11/h1,5-6,12H,4,7-10H2,2H3/b6-5+.
What are the key properties of 2-[(E)-hept-3-en-6-ynyl]-2-methyl-1,3-thiazolidine?
2-[(E)-hept-3-en-6-ynyl]-2-methyl-1,3-thiazolidine has a molecular weight of 195.33 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hept-3-en-6-ynyl]-2-methyl-1,3-thiazolidine is sourced from PubChem (CID 6447470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).