(3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-thiol

C12H20O5S — CID 135083087

IUPAC(3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-thiol
SMILESCC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2S)O1
InChIInChI=1S/C12H20O5S/c1-11(2)13-5-6(15-11)7-9(18)8-10(14-7)17-12(3,4)16-8/h6-10,18H,5H2,1-4H3/t6?,7-,8-,9+,10-/m1/s1
InChIKeyLNJVGJFOWWTFEO-JOWTZPLGSA-N
MW276.35 g/mol
LogP1.31
Rot. Bonds1

About (3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-thiol

(3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-thiol (PubChem CID 135083087) has the molecular formula C12H20O5S and a molecular weight of 276.35 g/mol. Its IUPAC name is (3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-thiol.

Molecular Properties

Compound Name(3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-thiol
PubChem CID135083087
Molecular FormulaC12H20O5S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC Name(3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-thiol
SMILESCC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2S)O1
InChIInChI=1S/C12H20O5S/c1-11(2)13-5-6(15-11)7-9(18)8-10(14-7)17-12(3,4)16-8/h6-10,18H,5H2,1-4H3/t6?,7-,8-,9+,10-/m1/s1
InChIKeyLNJVGJFOWWTFEO-JOWTZPLGSA-N
XLogP1.31
TPSA46.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-thiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-thiol?
The IUPAC name of (3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-thiol (CID 135083087) is (3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-thiol.
What is the SMILES notation for (3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-thiol?
The canonical SMILES for (3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-thiol is CC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2S)O1.
What is the InChIKey of (3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-thiol?
The InChIKey is LNJVGJFOWWTFEO-JOWTZPLGSA-N. The full InChI is InChI=1S/C12H20O5S/c1-11(2)13-5-6(15-11)7-9(18)8-10(14-7)17-12(3,4)16-8/h6-10,18H,5H2,1-4H3/t6?,7-,8-,9+,10-/m1/s1.
What are the key properties of (3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-thiol?
(3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-thiol has a molecular weight of 276.35 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-thiol is sourced from PubChem (CID 135083087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).