5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-3-thione

C6H9NOS — CID 588541

IUPAC5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-3-thione
SMILESS=C1OCC2CCCN12
InChIInChI=1S/C6H9NOS/c9-6-7-3-1-2-5(7)4-8-6/h5H,1-4H2
InChIKeyBRMQFGYQMYLGBN-UHFFFAOYSA-N
MW143.21 g/mol
LogP0.77
Rot. Bonds

About 5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-3-thione

5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-3-thione (PubChem CID 588541) has the molecular formula C6H9NOS and a molecular weight of 143.21 g/mol. Its IUPAC name is 5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-3-thione.

Molecular Properties

Compound Name5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-3-thione
PubChem CID588541
Molecular FormulaC6H9NOS
Molecular Weight143.21 g/mol
Exact Mass143.04
IUPAC Name5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-3-thione
SMILESS=C1OCC2CCCN12
InChIInChI=1S/C6H9NOS/c9-6-7-3-1-2-5(7)4-8-6/h5H,1-4H2
InChIKeyBRMQFGYQMYLGBN-UHFFFAOYSA-N
XLogP0.77
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.21
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Oxapyrrolizidine
CID 59165013
(7aS)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-5-thione
CID 102140395
(7aR)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 124196310
(7aR)-3-methyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole
CID 126672187
(3S,7aR)-3-methyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole
CID 132215577
3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 134342594
(7aS)-3-methyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole
CID 137395364
(3R,7aS)-3-methyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole
CID 142079066
(3R,7aR)-3-methyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole
CID 163917429
(3R)-3-methyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole
CID 163917430
(7aS)-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole
CID 100962291
(7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 125477115

Frequently Asked Questions

What is the IUPAC name of 5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-3-thione?
The IUPAC name of 5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-3-thione (CID 588541) is 5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-3-thione.
What is the SMILES notation for 5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-3-thione?
The canonical SMILES for 5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-3-thione is S=C1OCC2CCCN12.
What is the InChIKey of 5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-3-thione?
The InChIKey is BRMQFGYQMYLGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NOS/c9-6-7-3-1-2-5(7)4-8-6/h5H,1-4H2.
What are the key properties of 5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-3-thione?
5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-3-thione has a molecular weight of 143.21 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-3-thione is sourced from PubChem (CID 588541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).