(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-thione

C12H18O5S — CID 134917625

IUPAC(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-thione
SMILESCC1(C)OCC([C@H]2OC(=S)[C@H]3OC(C)(C)O[C@H]32)O1
InChIInChI=1S/C12H18O5S/c1-11(2)13-5-6(15-11)7-8-9(10(18)14-7)17-12(3,4)16-8/h6-9H,5H2,1-4H3/t6?,7-,8+,9+/m1/s1
InChIKeyHMFQVPLNWBIFDI-UXGQUHLOSA-N
MW274.34 g/mol
LogP1.38
Rot. Bonds1

About (3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-thione

(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-thione (PubChem CID 134917625) has the molecular formula C12H18O5S and a molecular weight of 274.34 g/mol. Its IUPAC name is (3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-thione.

Molecular Properties

Compound Name(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-thione
PubChem CID134917625
Molecular FormulaC12H18O5S
Molecular Weight274.34 g/mol
Exact Mass274.09
IUPAC Name(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-thione
SMILESCC1(C)OCC([C@H]2OC(=S)[C@H]3OC(C)(C)O[C@H]32)O1
InChIInChI=1S/C12H18O5S/c1-11(2)13-5-6(15-11)7-8-9(10(18)14-7)17-12(3,4)16-8/h6-9H,5H2,1-4H3/t6?,7-,8+,9+/m1/s1
InChIKeyHMFQVPLNWBIFDI-UXGQUHLOSA-N
XLogP1.38
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-thione?
The IUPAC name of (3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-thione (CID 134917625) is (3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-thione.
What is the SMILES notation for (3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-thione?
The canonical SMILES for (3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-thione is CC1(C)OCC([C@H]2OC(=S)[C@H]3OC(C)(C)O[C@H]32)O1.
What is the InChIKey of (3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-thione?
The InChIKey is HMFQVPLNWBIFDI-UXGQUHLOSA-N. The full InChI is InChI=1S/C12H18O5S/c1-11(2)13-5-6(15-11)7-8-9(10(18)14-7)17-12(3,4)16-8/h6-9H,5H2,1-4H3/t6?,7-,8+,9+/m1/s1.
What are the key properties of (3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-thione?
(3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-thione has a molecular weight of 274.34 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-thione is sourced from PubChem (CID 134917625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).