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

C9H12S — CID 122205115

IUPAC(1R,2S,6R,7S)-4-thiatricyclo[5.2.1.02,6]dec-8-ene
SMILESC1=C[C@H]2C[C@@H]1[C@H]1CSC[C@H]12
InChIInChI=1S/C9H12S/c1-2-7-3-6(1)8-4-10-5-9(7)8/h1-2,6-9H,3-5H2/t6-,7+,8-,9+
InChIKeyFKWKBPUUCQAMPI-SPJNRGJMSA-N
MW152.26 g/mol
LogP2.17
Rot. Bonds

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

(1R,2S,6R,7S)-4-thiatricyclo[5.2.1.02,6]dec-8-ene (PubChem CID 122205115) has the molecular formula C9H12S and a molecular weight of 152.26 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-thiatricyclo[5.2.1.02,6]dec-8-ene.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-thiatricyclo[5.2.1.02,6]dec-8-ene
PubChem CID122205115
Molecular FormulaC9H12S
Molecular Weight152.26 g/mol
Exact Mass152.07
IUPAC Name(1R,2S,6R,7S)-4-thiatricyclo[5.2.1.02,6]dec-8-ene
SMILESC1=C[C@H]2C[C@@H]1[C@H]1CSC[C@H]12
InChIInChI=1S/C9H12S/c1-2-7-3-6(1)8-4-10-5-9(7)8/h1-2,6-9H,3-5H2/t6-,7+,8-,9+
InChIKeyFKWKBPUUCQAMPI-SPJNRGJMSA-N
XLogP2.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.26
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-thiatricyclo[5.2.1.02,6]dec-8-ene?
The IUPAC name of (1R,2S,6R,7S)-4-thiatricyclo[5.2.1.02,6]dec-8-ene (CID 122205115) is (1R,2S,6R,7S)-4-thiatricyclo[5.2.1.02,6]dec-8-ene.
What is the SMILES notation for (1R,2S,6R,7S)-4-thiatricyclo[5.2.1.02,6]dec-8-ene?
The canonical SMILES for (1R,2S,6R,7S)-4-thiatricyclo[5.2.1.02,6]dec-8-ene is C1=C[C@H]2C[C@@H]1[C@H]1CSC[C@H]12.
What is the InChIKey of (1R,2S,6R,7S)-4-thiatricyclo[5.2.1.02,6]dec-8-ene?
The InChIKey is FKWKBPUUCQAMPI-SPJNRGJMSA-N. The full InChI is InChI=1S/C9H12S/c1-2-7-3-6(1)8-4-10-5-9(7)8/h1-2,6-9H,3-5H2/t6-,7+,8-,9+.
What are the key properties of (1R,2S,6R,7S)-4-thiatricyclo[5.2.1.02,6]dec-8-ene?
(1R,2S,6R,7S)-4-thiatricyclo[5.2.1.02,6]dec-8-ene has a molecular weight of 152.26 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-thiatricyclo[5.2.1.02,6]dec-8-ene is sourced from PubChem (CID 122205115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).