(1R,2R,6R,7S)-4-thiatricyclo[5.2.2.02,6]undec-8-ene

C10H14S — CID 42586739

IUPAC(1R,2R,6R,7S)-4-thiatricyclo[5.2.2.02,6]undec-8-ene
SMILESC1=C[C@H]2CC[C@@H]1[C@H]1CSC[C@@H]12
InChIInChI=1S/C10H14S/c1-2-8-4-3-7(1)9-5-11-6-10(8)9/h1-2,7-10H,3-6H2/t7-,8+,9-,10-/m1/s1
InChIKeyJXDOOALAVGXVII-UTINFBMNSA-N
MW166.29 g/mol
LogP2.56
Rot. Bonds

About (1R,2R,6R,7S)-4-thiatricyclo[5.2.2.02,6]undec-8-ene

(1R,2R,6R,7S)-4-thiatricyclo[5.2.2.02,6]undec-8-ene (PubChem CID 42586739) has the molecular formula C10H14S and a molecular weight of 166.29 g/mol. Its IUPAC name is (1R,2R,6R,7S)-4-thiatricyclo[5.2.2.02,6]undec-8-ene.

Molecular Properties

Compound Name(1R,2R,6R,7S)-4-thiatricyclo[5.2.2.02,6]undec-8-ene
PubChem CID42586739
Molecular FormulaC10H14S
Molecular Weight166.29 g/mol
Exact Mass166.08
IUPAC Name(1R,2R,6R,7S)-4-thiatricyclo[5.2.2.02,6]undec-8-ene
SMILESC1=C[C@H]2CC[C@@H]1[C@H]1CSC[C@@H]12
InChIInChI=1S/C10H14S/c1-2-8-4-3-7(1)9-5-11-6-10(8)9/h1-2,7-10H,3-6H2/t7-,8+,9-,10-/m1/s1
InChIKeyJXDOOALAVGXVII-UTINFBMNSA-N
XLogP2.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,7-Ethanobenzo(b)thiophene, 2,3,3a,4,7,7a-hexahydro-1,1-dioxide
CID 145260
4-Thiatricyclo[5.2.2.02,6]undec-8-ene
CID 429400
4alpha,8alpha-(Methanothiomethano)naphthalene, 1,2,3,4,5,8-hexahydro-
CID 140289
Benzo[c]thiophene, 1,3,3a,4,7,7a-hexahydro-, 2,2-dioxide
CID 145257
4-Thiatetracyclo[5.3.2.02,6.08,10]dodec-11-ene
CID 429397
5-(2-Butylsulfanylethyl)bicyclo[2.2.2]oct-2-ene
CID 20649977
5-(3-Butylsulfanylpropyl)bicyclo[2.2.2]oct-2-ene
CID 20649978
1,2,3,4,6a,7,7a,8,10,10a,11,11a-Dodecahydrophenanthro[2,3-c]thiophene
CID 22034815
(8S)-3,4a,8-trimethyl-8-(1-methylcyclohex-2-en-1-yl)-1,2,3,4,5a,6,7,9b-octahydrodibenzothiophene
CID 71235760
2-Cyclohex-2-en-1-yl-5-[5-(2-ethylheptyl)-2,3-dimethylcyclohexyl]thiolane
CID 134321356
(1S,2S,4R,9aS,9bR)-1,2,4-trimethyl-1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophene
CID 134484567
1,2,3,4,4a,9,9a,9b-Octahydrodibenzothiophene
CID 135218319

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S)-4-thiatricyclo[5.2.2.02,6]undec-8-ene?
The IUPAC name of (1R,2R,6R,7S)-4-thiatricyclo[5.2.2.02,6]undec-8-ene (CID 42586739) is (1R,2R,6R,7S)-4-thiatricyclo[5.2.2.02,6]undec-8-ene.
What is the SMILES notation for (1R,2R,6R,7S)-4-thiatricyclo[5.2.2.02,6]undec-8-ene?
The canonical SMILES for (1R,2R,6R,7S)-4-thiatricyclo[5.2.2.02,6]undec-8-ene is C1=C[C@H]2CC[C@@H]1[C@H]1CSC[C@@H]12.
What is the InChIKey of (1R,2R,6R,7S)-4-thiatricyclo[5.2.2.02,6]undec-8-ene?
The InChIKey is JXDOOALAVGXVII-UTINFBMNSA-N. The full InChI is InChI=1S/C10H14S/c1-2-8-4-3-7(1)9-5-11-6-10(8)9/h1-2,7-10H,3-6H2/t7-,8+,9-,10-/m1/s1.
What are the key properties of (1R,2R,6R,7S)-4-thiatricyclo[5.2.2.02,6]undec-8-ene?
(1R,2R,6R,7S)-4-thiatricyclo[5.2.2.02,6]undec-8-ene has a molecular weight of 166.29 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S)-4-thiatricyclo[5.2.2.02,6]undec-8-ene is sourced from PubChem (CID 42586739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).