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

C12H13NO4S — CID 99975951

IUPAC(3aS,6aS)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one
SMILESCc1cccc(N2C(=O)O[C@@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C12H13NO4S/c1-8-3-2-4-9(5-8)13-10-6-18(15,16)7-11(10)17-12(13)14/h2-5,10-11H,6-7H2,1H3/t10-,11-/m1/s1
InChIKeyWPVLNTVUQSBNMC-GHMZBOCLSA-N
MW267.31 g/mol
LogP1.12
Rot. Bonds1

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

(3aS,6aS)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one (PubChem CID 99975951) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is (3aS,6aS)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aS)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one
PubChem CID99975951
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name(3aS,6aS)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one
SMILESCc1cccc(N2C(=O)O[C@@H]3CS(=O)(=O)C[C@H]32)c1
InChIInChI=1S/C12H13NO4S/c1-8-3-2-4-9(5-8)13-10-6-18(15,16)7-11(10)17-12(13)14/h2-5,10-11H,6-7H2,1H3/t10-,11-/m1/s1
InChIKeyWPVLNTVUQSBNMC-GHMZBOCLSA-N
XLogP1.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.12
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
1-(3-bromophenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4749554
(3aR,6aR)-1-(3,4-dimethylphenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223396
(3aR,6aR)-3-(2-methylphenyl)-1-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1306264
(3aS,6aR)-3-(2-chlorophenyl)-1-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1304403
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
(4aS,7aR)-3,3-dimethyl-1-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-b]pyrazin-2-one
CID 22690179
1-(4-ethoxyphenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4750079
(4aS,7aR)-1-cycloheptyl-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 50751728
(3aS,6aS)-3-(2-methoxyphenyl)-1-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223347

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aS)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one (CID 99975951) is (3aS,6aS)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aS)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aS)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one is Cc1cccc(N2C(=O)O[C@@H]3CS(=O)(=O)C[C@H]32)c1.
What is the InChIKey of (3aS,6aS)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one?
The InChIKey is WPVLNTVUQSBNMC-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-8-3-2-4-9(5-8)13-10-6-18(15,16)7-11(10)17-12(13)14/h2-5,10-11H,6-7H2,1H3/t10-,11-/m1/s1.
What are the key properties of (3aS,6aS)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one?
(3aS,6aS)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one has a molecular weight of 267.31 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 99975951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).