(1R,2S,6R,7S)-3,4,5-trithiatricyclo[5.2.1.02,6]dec-8-ene

C7H8S3 — CID 3034346

IUPAC(1R,2S,6R,7S)-3,4,5-trithiatricyclo[5.2.1.02,6]dec-8-ene
SMILESC1=C[C@H]2C[C@@H]1[C@H]1SSS[C@H]12
InChIInChI=1S/C7H8S3/c1-2-5-3-4(1)6-7(5)9-10-8-6/h1-2,4-7H,3H2/t4-,5+,6-,7+
InChIKeyGFIOREJKLBPVEB-UMRXKNAASA-N
MW188.34 g/mol
LogP2.97
Rot. Bonds

About (1R,2S,6R,7S)-3,4,5-trithiatricyclo[5.2.1.02,6]dec-8-ene

(1R,2S,6R,7S)-3,4,5-trithiatricyclo[5.2.1.02,6]dec-8-ene (PubChem CID 3034346) has the molecular formula C7H8S3 and a molecular weight of 188.34 g/mol. Its IUPAC name is (1R,2S,6R,7S)-3,4,5-trithiatricyclo[5.2.1.02,6]dec-8-ene.

Molecular Properties

Compound Name(1R,2S,6R,7S)-3,4,5-trithiatricyclo[5.2.1.02,6]dec-8-ene
PubChem CID3034346
Molecular FormulaC7H8S3
Molecular Weight188.34 g/mol
Exact Mass187.98
IUPAC Name(1R,2S,6R,7S)-3,4,5-trithiatricyclo[5.2.1.02,6]dec-8-ene
SMILESC1=C[C@H]2C[C@@H]1[C@H]1SSS[C@H]12
InChIInChI=1S/C7H8S3/c1-2-5-3-4(1)6-7(5)9-10-8-6/h1-2,4-7H,3H2/t4-,5+,6-,7+
InChIKeyGFIOREJKLBPVEB-UMRXKNAASA-N
XLogP2.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-Trithiatricyclo[5.2.1.02,6]dec-8-ene
CID 13760264
3,5-Dithiatricyclo[5.2.1.02,6]dec-8-ene-4-thione
CID 20873012
Bicyclo[2.2.1]hept-5-ene-2,3-dithiol
CID 102246052
3,5-Dithiatricyclo[5.2.1.02,6]dec-8-ene
CID 135297883
3,4,6lambda4,8-Tetrathia-5,7-diazatricyclo[8.2.1.02,9]trideca-5,6,11-triene
CID 5257760
(1R,2R,6S,7S)-3,4,5-trithiatricyclo[5.2.1.02,6]dec-8-ene
CID 13760265

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-3,4,5-trithiatricyclo[5.2.1.02,6]dec-8-ene?
The IUPAC name of (1R,2S,6R,7S)-3,4,5-trithiatricyclo[5.2.1.02,6]dec-8-ene (CID 3034346) is (1R,2S,6R,7S)-3,4,5-trithiatricyclo[5.2.1.02,6]dec-8-ene.
What is the SMILES notation for (1R,2S,6R,7S)-3,4,5-trithiatricyclo[5.2.1.02,6]dec-8-ene?
The canonical SMILES for (1R,2S,6R,7S)-3,4,5-trithiatricyclo[5.2.1.02,6]dec-8-ene is C1=C[C@H]2C[C@@H]1[C@H]1SSS[C@H]12.
What is the InChIKey of (1R,2S,6R,7S)-3,4,5-trithiatricyclo[5.2.1.02,6]dec-8-ene?
The InChIKey is GFIOREJKLBPVEB-UMRXKNAASA-N. The full InChI is InChI=1S/C7H8S3/c1-2-5-3-4(1)6-7(5)9-10-8-6/h1-2,4-7H,3H2/t4-,5+,6-,7+.
What are the key properties of (1R,2S,6R,7S)-3,4,5-trithiatricyclo[5.2.1.02,6]dec-8-ene?
(1R,2S,6R,7S)-3,4,5-trithiatricyclo[5.2.1.02,6]dec-8-ene has a molecular weight of 188.34 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-3,4,5-trithiatricyclo[5.2.1.02,6]dec-8-ene is sourced from PubChem (CID 3034346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).