(3aS,4S,9aR,9bS)-4-isothiocyanato-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxine

C14H19NO4S — CID 10685422

IUPAC(3aS,4S,9aR,9bS)-4-isothiocyanato-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxine
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H]1OC(C)(C)OCC1=C[C@@H]2N=C=S
InChIInChI=1S/C14H19NO4S/c1-13(2)16-6-8-5-9(15-7-20)11-12(10(8)17-13)19-14(3,4)18-11/h5,9-12H,6H2,1-4H3/t9-,10+,11-,12-/m0/s1
InChIKeyALSAVXHKFSIUDK-USZNOCQGSA-N
MW297.38 g/mol
LogP2.07
Rot. Bonds1

About (3aS,4S,9aR,9bS)-4-isothiocyanato-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxine

(3aS,4S,9aR,9bS)-4-isothiocyanato-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxine (PubChem CID 10685422) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is (3aS,4S,9aR,9bS)-4-isothiocyanato-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxine.

Molecular Properties

Compound Name(3aS,4S,9aR,9bS)-4-isothiocyanato-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxine
PubChem CID10685422
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name(3aS,4S,9aR,9bS)-4-isothiocyanato-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxine
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H]1OC(C)(C)OCC1=C[C@@H]2N=C=S
InChIInChI=1S/C14H19NO4S/c1-13(2)16-6-8-5-9(15-7-20)11-12(10(8)17-13)19-14(3,4)18-11/h5,9-12H,6H2,1-4H3/t9-,10+,11-,12-/m0/s1
InChIKeyALSAVXHKFSIUDK-USZNOCQGSA-N
XLogP2.07
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3aS,4S,9aR,9bS)-4-isothiocyanato-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,9aS,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
CID 57954352
(3aS,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
CID 59459604
(4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
CID 68099341
(3aR,4R,9aS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
CID 70842154
(3aS,4R,7S,7aS)-7-azido-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
CID 10520383
(3aS,4S,9aR,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
CID 11043320
(3aR,4S,9aR,9bS)-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxin-4-amine
CID 101367027

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9aR,9bS)-4-isothiocyanato-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxine?
The IUPAC name of (3aS,4S,9aR,9bS)-4-isothiocyanato-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxine (CID 10685422) is (3aS,4S,9aR,9bS)-4-isothiocyanato-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxine.
What is the SMILES notation for (3aS,4S,9aR,9bS)-4-isothiocyanato-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxine?
The canonical SMILES for (3aS,4S,9aR,9bS)-4-isothiocyanato-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxine is CC1(C)O[C@@H]2[C@@H](O1)[C@@H]1OC(C)(C)OCC1=C[C@@H]2N=C=S.
What is the InChIKey of (3aS,4S,9aR,9bS)-4-isothiocyanato-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxine?
The InChIKey is ALSAVXHKFSIUDK-USZNOCQGSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-13(2)16-6-8-5-9(15-7-20)11-12(10(8)17-13)19-14(3,4)18-11/h5,9-12H,6H2,1-4H3/t9-,10+,11-,12-/m0/s1.
What are the key properties of (3aS,4S,9aR,9bS)-4-isothiocyanato-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxine?
(3aS,4S,9aR,9bS)-4-isothiocyanato-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxine has a molecular weight of 297.38 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9aR,9bS)-4-isothiocyanato-2,2,8,8-tetramethyl-4,6,9a,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-h][1,3]benzodioxine is sourced from PubChem (CID 10685422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).