(3aR,6R,6aS)-4-azido-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole

C9H15N3O2S — CID 158055490

IUPAC(3aR,6R,6aS)-4-azido-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
SMILESCC[C@H]1SC(N=[N+]=[N-])[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C9H15N3O2S/c1-4-5-6-7(8(15-5)11-12-10)14-9(2,3)13-6/h5-8H,4H2,1-3H3/t5-,6-,7-,8?/m1/s1
InChIKeyLKZWLNWJFBORIJ-XDTPYFJJSA-N
MW229.31 g/mol
LogP2.67
Rot. Bonds2

About (3aR,6R,6aS)-4-azido-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole

(3aR,6R,6aS)-4-azido-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole (PubChem CID 158055490) has the molecular formula C9H15N3O2S and a molecular weight of 229.31 g/mol. Its IUPAC name is (3aR,6R,6aS)-4-azido-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,6R,6aS)-4-azido-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
PubChem CID158055490
Molecular FormulaC9H15N3O2S
Molecular Weight229.31 g/mol
Exact Mass229.09
IUPAC Name(3aR,6R,6aS)-4-azido-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
SMILESCC[C@H]1SC(N=[N+]=[N-])[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C9H15N3O2S/c1-4-5-6-7(8(15-5)11-12-10)14-9(2,3)13-6/h5-8H,4H2,1-3H3/t5-,6-,7-,8?/m1/s1
InChIKeyLKZWLNWJFBORIJ-XDTPYFJJSA-N
XLogP2.67
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3aS,4R,5R,7R,8R,8aS)-5,7-diethyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol
CID 54528686
(3aS,4R,6S,6aR)-4-azido-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 121279537
(1S,2R,6R,8R,9R)-9-azido-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane
CID 134857206
(3aS,5R,6R,7R,7aS)-6-azido-5-(azidomethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol
CID 92840367
(1S,2R,6R,8R,9R)-9-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 14541401
[(3aS,4R,5R,6R,6aS)-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy-tert-butyl-dimethylsilane
CID 10813158
(4S,5S)-4-azido-2,2-dimethyl-5-tetradecyl-1,3-dioxolane
CID 50899967
(4R,6R)-4-azido-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 71056661
(3aS,5S,6S,6aR)-6-azido-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 51664764
(3aR,5S,6S)-6-azido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 172641776
(1R,2R,6R,8R,9R,10R)-9-azido-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-10-ol
CID 11448257
1-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 12775505

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aS)-4-azido-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
The IUPAC name of (3aR,6R,6aS)-4-azido-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole (CID 158055490) is (3aR,6R,6aS)-4-azido-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aR,6R,6aS)-4-azido-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
The canonical SMILES for (3aR,6R,6aS)-4-azido-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole is CC[C@H]1SC(N=[N+]=[N-])[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,6R,6aS)-4-azido-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
The InChIKey is LKZWLNWJFBORIJ-XDTPYFJJSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-4-5-6-7(8(15-5)11-12-10)14-9(2,3)13-6/h5-8H,4H2,1-3H3/t5-,6-,7-,8?/m1/s1.
What are the key properties of (3aR,6R,6aS)-4-azido-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole?
(3aR,6R,6aS)-4-azido-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole has a molecular weight of 229.31 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aS)-4-azido-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole is sourced from PubChem (CID 158055490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).