3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]thiazol-1-one

C10H17NOS — CID 575104

IUPAC3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]thiazol-1-one
SMILESCC(C)(C)C1SC(=O)C2CCCN21
InChIInChI=1S/C10H17NOS/c1-10(2,3)9-11-6-4-5-7(11)8(12)13-9/h7,9H,4-6H2,1-3H3
InChIKeyJYZYQYNOKJGTIG-UHFFFAOYSA-N
MW199.32 g/mol
LogP2.10
Rot. Bonds

About 3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]thiazol-1-one

3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]thiazol-1-one (PubChem CID 575104) has the molecular formula C10H17NOS and a molecular weight of 199.32 g/mol. Its IUPAC name is 3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]thiazol-1-one.

Molecular Properties

Compound Name3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]thiazol-1-one
PubChem CID575104
Molecular FormulaC10H17NOS
Molecular Weight199.32 g/mol
Exact Mass199.10
IUPAC Name3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]thiazol-1-one
SMILESCC(C)(C)C1SC(=O)C2CCCN21
InChIInChI=1S/C10H17NOS/c1-10(2,3)9-11-6-4-5-7(11)8(12)13-9/h7,9H,4-6H2,1-3H3
InChIKeyJYZYQYNOKJGTIG-UHFFFAOYSA-N
XLogP2.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]thiazol-1-one?
The IUPAC name of 3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]thiazol-1-one (CID 575104) is 3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]thiazol-1-one.
What is the SMILES notation for 3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]thiazol-1-one?
The canonical SMILES for 3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]thiazol-1-one is CC(C)(C)C1SC(=O)C2CCCN21.
What is the InChIKey of 3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]thiazol-1-one?
The InChIKey is JYZYQYNOKJGTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NOS/c1-10(2,3)9-11-6-4-5-7(11)8(12)13-9/h7,9H,4-6H2,1-3H3.
What are the key properties of 3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]thiazol-1-one?
3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]thiazol-1-one has a molecular weight of 199.32 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]thiazol-1-one is sourced from PubChem (CID 575104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).