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

C9H15N3O3S — CID 129014645

IUPAC(3aS,4S,6R)-6-[(1R)-1-azidoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-thiol
SMILESC[C@@H](N=[N+]=[N-])[C@H]1O[C@@H](S)[C@H]2OC(C)(C)OC21
InChIInChI=1S/C9H15N3O3S/c1-4(11-12-10)5-6-7(8(16)13-5)15-9(2,3)14-6/h4-8,16H,1-3H3/t4-,5-,6?,7+,8+/m1/s1
InChIKeyXRVDRPUYWPYKPP-RDHCVBCUSA-N
MW245.30 g/mol
LogP1.86
Rot. Bonds2

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

(3aS,4S,6R)-6-[(1R)-1-azidoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-thiol (PubChem CID 129014645) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is (3aS,4S,6R)-6-[(1R)-1-azidoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-thiol.

Molecular Properties

Compound Name(3aS,4S,6R)-6-[(1R)-1-azidoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-thiol
PubChem CID129014645
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name(3aS,4S,6R)-6-[(1R)-1-azidoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-thiol
SMILESC[C@@H](N=[N+]=[N-])[C@H]1O[C@@H](S)[C@H]2OC(C)(C)OC21
InChIInChI=1S/C9H15N3O3S/c1-4(11-12-10)5-6-7(8(16)13-5)15-9(2,3)14-6/h4-8,16H,1-3H3/t4-,5-,6?,7+,8+/m1/s1
InChIKeyXRVDRPUYWPYKPP-RDHCVBCUSA-N
XLogP1.86
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6R)-6-[(1R)-1-azidoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-thiol?
The IUPAC name of (3aS,4S,6R)-6-[(1R)-1-azidoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-thiol (CID 129014645) is (3aS,4S,6R)-6-[(1R)-1-azidoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-thiol.
What is the SMILES notation for (3aS,4S,6R)-6-[(1R)-1-azidoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-thiol?
The canonical SMILES for (3aS,4S,6R)-6-[(1R)-1-azidoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-thiol is C[C@@H](N=[N+]=[N-])[C@H]1O[C@@H](S)[C@H]2OC(C)(C)OC21.
What is the InChIKey of (3aS,4S,6R)-6-[(1R)-1-azidoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-thiol?
The InChIKey is XRVDRPUYWPYKPP-RDHCVBCUSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-4(11-12-10)5-6-7(8(16)13-5)15-9(2,3)14-6/h4-8,16H,1-3H3/t4-,5-,6?,7+,8+/m1/s1.
What are the key properties of (3aS,4S,6R)-6-[(1R)-1-azidoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-thiol?
(3aS,4S,6R)-6-[(1R)-1-azidoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-thiol has a molecular weight of 245.30 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6R)-6-[(1R)-1-azidoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-thiol is sourced from PubChem (CID 129014645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).