(7aS)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-5-thione

C8H13NOS — CID 102140395

IUPAC(7aS)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-5-thione
SMILESCC1(C)OC[C@@H]2CCC(=S)N21
InChIInChI=1S/C8H13NOS/c1-8(2)9-6(5-10-8)3-4-7(9)11/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyMBGCLBHOPLGTCF-LURJTMIESA-N
MW171.26 g/mol
LogP1.54
Rot. Bonds

About (7aS)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-5-thione

(7aS)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-5-thione (PubChem CID 102140395) has the molecular formula C8H13NOS and a molecular weight of 171.26 g/mol. Its IUPAC name is (7aS)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-5-thione.

Molecular Properties

Compound Name(7aS)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-5-thione
PubChem CID102140395
Molecular FormulaC8H13NOS
Molecular Weight171.26 g/mol
Exact Mass171.07
IUPAC Name(7aS)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-5-thione
SMILESCC1(C)OC[C@@H]2CCC(=S)N21
InChIInChI=1S/C8H13NOS/c1-8(2)9-6(5-10-8)3-4-7(9)11/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyMBGCLBHOPLGTCF-LURJTMIESA-N
XLogP1.54
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (7aS)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-5-thione with MolForge

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Related Compounds

1-fluoro-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 174851567
Tetrahydro-pyrrolo[1,2-c]oxazole-3-thione
CID 588541
(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)-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 (7aS)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-5-thione?
The IUPAC name of (7aS)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-5-thione (CID 102140395) is (7aS)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-5-thione.
What is the SMILES notation for (7aS)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-5-thione?
The canonical SMILES for (7aS)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-5-thione is CC1(C)OC[C@@H]2CCC(=S)N21.
What is the InChIKey of (7aS)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-5-thione?
The InChIKey is MBGCLBHOPLGTCF-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NOS/c1-8(2)9-6(5-10-8)3-4-7(9)11/h6H,3-5H2,1-2H3/t6-/m0/s1.
What are the key properties of (7aS)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-5-thione?
(7aS)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-5-thione has a molecular weight of 171.26 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-5-thione is sourced from PubChem (CID 102140395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).