(3aS,6aS)-1-ethyl-6a-methyl-2-sulfanylidene-3a,6-dihydrofuro[3,2-d][1,3]thiazol-5-one

C8H11NO2S2 — CID 53261161

IUPAC(3aS,6aS)-1-ethyl-6a-methyl-2-sulfanylidene-3a,6-dihydrofuro[3,2-d][1,3]thiazol-5-one
SMILESCCN1C(=S)S[C@@H]2OC(=O)C[C@@]21C
InChIInChI=1S/C8H11NO2S2/c1-3-9-7(12)13-6-8(9,2)4-5(10)11-6/h6H,3-4H2,1-2H3/t6-,8-/m0/s1
InChIKeyKWTQMLBXPCAQLI-XPUUQOCRSA-N
MW217.31 g/mol
LogP1.37
Rot. Bonds1

About (3aS,6aS)-1-ethyl-6a-methyl-2-sulfanylidene-3a,6-dihydrofuro[3,2-d][1,3]thiazol-5-one

(3aS,6aS)-1-ethyl-6a-methyl-2-sulfanylidene-3a,6-dihydrofuro[3,2-d][1,3]thiazol-5-one (PubChem CID 53261161) has the molecular formula C8H11NO2S2 and a molecular weight of 217.31 g/mol. Its IUPAC name is (3aS,6aS)-1-ethyl-6a-methyl-2-sulfanylidene-3a,6-dihydrofuro[3,2-d][1,3]thiazol-5-one.

Molecular Properties

Compound Name(3aS,6aS)-1-ethyl-6a-methyl-2-sulfanylidene-3a,6-dihydrofuro[3,2-d][1,3]thiazol-5-one
PubChem CID53261161
Molecular FormulaC8H11NO2S2
Molecular Weight217.31 g/mol
Exact Mass217.02
IUPAC Name(3aS,6aS)-1-ethyl-6a-methyl-2-sulfanylidene-3a,6-dihydrofuro[3,2-d][1,3]thiazol-5-one
SMILESCCN1C(=S)S[C@@H]2OC(=O)C[C@@]21C
InChIInChI=1S/C8H11NO2S2/c1-3-9-7(12)13-6-8(9,2)4-5(10)11-6/h6H,3-4H2,1-2H3/t6-,8-/m0/s1
InChIKeyKWTQMLBXPCAQLI-XPUUQOCRSA-N
XLogP1.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 51.37
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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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-ethyl-6a-methyl-2-sulfanylidene-3a,6-dihydrofuro[3,2-d][1,3]thiazol-5-one?
The IUPAC name of (3aS,6aS)-1-ethyl-6a-methyl-2-sulfanylidene-3a,6-dihydrofuro[3,2-d][1,3]thiazol-5-one (CID 53261161) is (3aS,6aS)-1-ethyl-6a-methyl-2-sulfanylidene-3a,6-dihydrofuro[3,2-d][1,3]thiazol-5-one.
What is the SMILES notation for (3aS,6aS)-1-ethyl-6a-methyl-2-sulfanylidene-3a,6-dihydrofuro[3,2-d][1,3]thiazol-5-one?
The canonical SMILES for (3aS,6aS)-1-ethyl-6a-methyl-2-sulfanylidene-3a,6-dihydrofuro[3,2-d][1,3]thiazol-5-one is CCN1C(=S)S[C@@H]2OC(=O)C[C@@]21C.
What is the InChIKey of (3aS,6aS)-1-ethyl-6a-methyl-2-sulfanylidene-3a,6-dihydrofuro[3,2-d][1,3]thiazol-5-one?
The InChIKey is KWTQMLBXPCAQLI-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H11NO2S2/c1-3-9-7(12)13-6-8(9,2)4-5(10)11-6/h6H,3-4H2,1-2H3/t6-,8-/m0/s1.
What are the key properties of (3aS,6aS)-1-ethyl-6a-methyl-2-sulfanylidene-3a,6-dihydrofuro[3,2-d][1,3]thiazol-5-one?
(3aS,6aS)-1-ethyl-6a-methyl-2-sulfanylidene-3a,6-dihydrofuro[3,2-d][1,3]thiazol-5-one has a molecular weight of 217.31 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-ethyl-6a-methyl-2-sulfanylidene-3a,6-dihydrofuro[3,2-d][1,3]thiazol-5-one is sourced from PubChem (CID 53261161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).