(3aS)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c]oxathiazole

C5H9NOS — CID 67028649

IUPAC(3aS)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c]oxathiazole
SMILESC1C[C@H]2COSN2C1
InChIInChI=1S/C5H9NOS/c1-2-5-4-7-8-6(5)3-1/h5H,1-4H2/t5-/m0/s1
InChIKeyQONWYEBYAROWCX-YFKPBYRVSA-N
MW131.20 g/mol
LogP1.04
Rot. Bonds

About (3aS)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c]oxathiazole

(3aS)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c]oxathiazole (PubChem CID 67028649) has the molecular formula C5H9NOS and a molecular weight of 131.20 g/mol. Its IUPAC name is (3aS)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c]oxathiazole.

Molecular Properties

Compound Name(3aS)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c]oxathiazole
PubChem CID67028649
Molecular FormulaC5H9NOS
Molecular Weight131.20 g/mol
Exact Mass131.04
IUPAC Name(3aS)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c]oxathiazole
SMILESC1C[C@H]2COSN2C1
InChIInChI=1S/C5H9NOS/c1-2-5-4-7-8-6(5)3-1/h5H,1-4H2/t5-/m0/s1
InChIKeyQONWYEBYAROWCX-YFKPBYRVSA-N
XLogP1.04
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.20
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c]oxathiazole?
The IUPAC name of (3aS)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c]oxathiazole (CID 67028649) is (3aS)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c]oxathiazole.
What is the SMILES notation for (3aS)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c]oxathiazole?
The canonical SMILES for (3aS)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c]oxathiazole is C1C[C@H]2COSN2C1.
What is the InChIKey of (3aS)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c]oxathiazole?
The InChIKey is QONWYEBYAROWCX-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H9NOS/c1-2-5-4-7-8-6(5)3-1/h5H,1-4H2/t5-/m0/s1.
What are the key properties of (3aS)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c]oxathiazole?
(3aS)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c]oxathiazole has a molecular weight of 131.20 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c]oxathiazole is sourced from PubChem (CID 67028649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).