(3aR,6aR)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazole-2-thione

C12H13NO3S2 — CID 14494641

IUPAC(3aR,6aR)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazole-2-thione
SMILESO=S1(=O)C[C@@H]2OC(=S)N(Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C12H13NO3S2/c14-18(15)7-10-11(8-18)16-12(17)13(10)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11-/m0/s1
InChIKeyIJQDYSUQTIWLBT-QWRGUYRKSA-N
MW283.37 g/mol
LogP0.97
Rot. Bonds2

About (3aR,6aR)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazole-2-thione

(3aR,6aR)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazole-2-thione (PubChem CID 14494641) has the molecular formula C12H13NO3S2 and a molecular weight of 283.37 g/mol. Its IUPAC name is (3aR,6aR)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazole-2-thione.

Molecular Properties

Compound Name(3aR,6aR)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazole-2-thione
PubChem CID14494641
Molecular FormulaC12H13NO3S2
Molecular Weight283.37 g/mol
Exact Mass283.03
IUPAC Name(3aR,6aR)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazole-2-thione
SMILESO=S1(=O)C[C@@H]2OC(=S)N(Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C12H13NO3S2/c14-18(15)7-10-11(8-18)16-12(17)13(10)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11-/m0/s1
InChIKeyIJQDYSUQTIWLBT-QWRGUYRKSA-N
XLogP0.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(4aR,7aS)-1-benzyl-4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70761040
(3aR,7aS)-3-benzyl-5-iodo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 10713313
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CID 41064708
(4S,5S)-1,3-dibenzyl-4,5-diphenylimidazolidine-2-thione
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2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
(3R,4S)-3-(benzenesulfonyl)-4-(4-benzylpiperazin-1-yl)thiolane 1,1-dioxide
CID 20897764
(3aS,6aS)-1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 41064161
(3aR,6aS)-1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 41064162
(3aS,6aR)-3-naphthalen-1-yl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one
CID 40563029
3-naphthalen-1-yl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one
CID 3581357

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazole-2-thione?
The IUPAC name of (3aR,6aR)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazole-2-thione (CID 14494641) is (3aR,6aR)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazole-2-thione.
What is the SMILES notation for (3aR,6aR)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazole-2-thione?
The canonical SMILES for (3aR,6aR)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazole-2-thione is O=S1(=O)C[C@@H]2OC(=S)N(Cc3ccccc3)[C@H]2C1.
What is the InChIKey of (3aR,6aR)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazole-2-thione?
The InChIKey is IJQDYSUQTIWLBT-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H13NO3S2/c14-18(15)7-10-11(8-18)16-12(17)13(10)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11-/m0/s1.
What are the key properties of (3aR,6aR)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazole-2-thione?
(3aR,6aR)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazole-2-thione has a molecular weight of 283.37 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazole-2-thione is sourced from PubChem (CID 14494641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).