(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one

C6H9NO4S — CID 99976665

IUPAC(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one
SMILESCN1C(=O)O[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C6H9NO4S/c1-7-4-2-12(9,10)3-5(4)11-6(7)8/h4-5H,2-3H2,1H3/t4-,5+/m1/s1
InChIKeyUDBSALHWJYLINH-UHNVWZDZSA-N
MW191.21 g/mol
LogP-0.77
Rot. Bonds

About (3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one

(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one (PubChem CID 99976665) has the molecular formula C6H9NO4S and a molecular weight of 191.21 g/mol. Its IUPAC name is (3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one
PubChem CID99976665
Molecular FormulaC6H9NO4S
Molecular Weight191.21 g/mol
Exact Mass191.03
IUPAC Name(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one
SMILESCN1C(=O)O[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C6H9NO4S/c1-7-4-2-12(9,10)3-5(4)11-6(7)8/h4-5H,2-3H2,1H3/t4-,5+/m1/s1
InChIKeyUDBSALHWJYLINH-UHNVWZDZSA-N
XLogP-0.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,6aR)-3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one
CID 100825839
(3aS,6aS)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one
CID 99975951
3-naphthalen-1-yl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one
CID 3581357
(3aR,6aR)-3-naphthalen-1-yl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one
CID 40563032
(3aS,6aR)-3-naphthalen-1-yl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one
CID 40563029
(3aR,7R)-7-iodo-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 102179986
(1S,3R,7S,9R)-2,8-dioxa-5λ6,11λ6-dithiatricyclo[7.3.0.03,7]dodecane 5,5,11,11-tetraoxide
CID 11871441
(1R,2R,6S,9R)-3-methyl-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-4,11-dione
CID 11367859
5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-2-one
CID 134811442
tert-butyl (3aR,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate
CID 102263587
tert-butyl (3aS,6aS)-3-methyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate
CID 50900026
(4S,6R)-1,4,6-trimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
CID 158379552

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one (CID 99976665) is (3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one is CN1C(=O)O[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one?
The InChIKey is UDBSALHWJYLINH-UHNVWZDZSA-N. The full InChI is InChI=1S/C6H9NO4S/c1-7-4-2-12(9,10)3-5(4)11-6(7)8/h4-5H,2-3H2,1H3/t4-,5+/m1/s1.
What are the key properties of (3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one has a molecular weight of 191.21 g/mol, XLogP of -0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 99976665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).