S-[(3R,6S)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3S,6S)-3-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate

C17H22F3NO12S3 — CID 160621814

IUPACS-[(3R,6S)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3S,6S)-3-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate
SMILESCC(=O)S[C@H]1COC2C1OC[C@@H]2OS(=O)(=O)C(F)(F)F.CC(=O)S[C@H]1COC2C1OC[C@H]2O[N+](=O)[O-]
InChIInChI=1S/C9H11F3O6S2.C8H11NO6S/c1-4(13)19-6-3-17-7-5(2-16-8(6)7)18-20(14,15)9(10,11)12;1-4(10)16-6-3-14-7-5(15-9(11)12)2-13-8(6)7/h5-8H,2-3H2,1H3;5-8H,2-3H2,1H3/t5-,6-,7?,8?;5-,6+,7?,8?/m01/s1
InChIKeyRGUKFJGMTSLVEQ-NWVFVRAQSA-N
MW585.55 g/mol
LogP0.68
Rot. Bonds6

About S-[(3R,6S)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3S,6S)-3-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate

S-[(3R,6S)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3S,6S)-3-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate (PubChem CID 160621814) has the molecular formula C17H22F3NO12S3 and a molecular weight of 585.55 g/mol. Its IUPAC name is S-[(3R,6S)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3S,6S)-3-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3R,6S)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3S,6S)-3-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate
PubChem CID160621814
Molecular FormulaC17H22F3NO12S3
Molecular Weight585.55 g/mol
Exact Mass585.03
IUPAC NameS-[(3R,6S)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3S,6S)-3-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate
SMILESCC(=O)S[C@H]1COC2C1OC[C@@H]2OS(=O)(=O)C(F)(F)F.CC(=O)S[C@H]1COC2C1OC[C@H]2O[N+](=O)[O-]
InChIInChI=1S/C9H11F3O6S2.C8H11NO6S/c1-4(13)19-6-3-17-7-5(2-16-8(6)7)18-20(14,15)9(10,11)12;1-4(10)16-6-3-14-7-5(15-9(11)12)2-13-8(6)7/h5-8H,2-3H2,1H3;5-8H,2-3H2,1H3/t5-,6-,7?,8?;5-,6+,7?,8?/m01/s1
InChIKeyRGUKFJGMTSLVEQ-NWVFVRAQSA-N
XLogP0.68
TPSA166.80 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.55
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze S-[(3R,6S)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3S,6S)-3-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[(3R,6S)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3S,6S)-3-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate?
The IUPAC name of S-[(3R,6S)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3S,6S)-3-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate (CID 160621814) is S-[(3R,6S)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3S,6S)-3-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate.
What is the SMILES notation for S-[(3R,6S)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3S,6S)-3-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate?
The canonical SMILES for S-[(3R,6S)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3S,6S)-3-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate is CC(=O)S[C@H]1COC2C1OC[C@@H]2OS(=O)(=O)C(F)(F)F.CC(=O)S[C@H]1COC2C1OC[C@H]2O[N+](=O)[O-].
What is the InChIKey of S-[(3R,6S)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3S,6S)-3-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate?
The InChIKey is RGUKFJGMTSLVEQ-NWVFVRAQSA-N. The full InChI is InChI=1S/C9H11F3O6S2.C8H11NO6S/c1-4(13)19-6-3-17-7-5(2-16-8(6)7)18-20(14,15)9(10,11)12;1-4(10)16-6-3-14-7-5(15-9(11)12)2-13-8(6)7/h5-8H,2-3H2,1H3;5-8H,2-3H2,1H3/t5-,6-,7?,8?;5-,6+,7?,8?/m01/s1.
What are the key properties of S-[(3R,6S)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3S,6S)-3-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate?
S-[(3R,6S)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3S,6S)-3-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate has a molecular weight of 585.55 g/mol, XLogP of 0.68, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3R,6S)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3S,6S)-3-(trifluoromethylsulfonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate is sourced from PubChem (CID 160621814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).