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

C9H12S — CID 155929167

IUPAC(2S,6R)-4-thiatricyclo[5.2.1.02,6]dec-8-ene
SMILESC1=CC2CC1[C@H]1CSC[C@@H]21
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-WZENYGAOSA-N
MW152.26 g/mol
LogP2.17
Rot. Bonds

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

(2S,6R)-4-thiatricyclo[5.2.1.02,6]dec-8-ene (PubChem CID 155929167) has the molecular formula C9H12S and a molecular weight of 152.26 g/mol. Its IUPAC name is (2S,6R)-4-thiatricyclo[5.2.1.02,6]dec-8-ene.

Molecular Properties

Compound Name(2S,6R)-4-thiatricyclo[5.2.1.02,6]dec-8-ene
PubChem CID155929167
Molecular FormulaC9H12S
Molecular Weight152.26 g/mol
Exact Mass152.07
IUPAC Name(2S,6R)-4-thiatricyclo[5.2.1.02,6]dec-8-ene
SMILESC1=CC2CC1[C@H]1CSC[C@@H]21
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-WZENYGAOSA-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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Related Compounds

4,7-Methanobenzo(b)thiophene, 2,3,3a,4,7,7a-hexahydro-1,1-dioxide, (3aalpha,4alpha,7alpha,7aalpha)-
CID 145259
4,7-Methanobenzo[c]thiophene, 1,3,3a,4,7,7a-hexahydro-
CID 290645
3,3-Difluoro-4-thiatricyclo[5.2.1.02,6]dec-8-ene
CID 141593730
3,3,5,5-Tetrafluoro-4-thiatricyclo[5.2.1.02,6]dec-8-ene
CID 141593733
(2R,6S)-4lambda6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide
CID 21122530
4,6-bis(ethenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene
CID 68010751
3-Thiatricyclo[5.2.1.02,6]dec-8-ene
CID 69265474
2-[(E)-2-[2-[(E)-but-1-enyl]cyclopentyl]ethenyl]thiolane
CID 70946890
3-Thiatricyclo[5.2.1.02,6]deca-4,8-diene
CID 140262146
10-Thiatricyclo[5.2.1.02,6]deca-3,8-diene
CID 166732853
10-Methyl-3,5-dithiatricyclo[5.2.1.02,6]dec-8-ene
CID 173097168
(1S,2R,6S,7R)-5-prop-2-enylsulfanyltricyclo[5.2.1.02,6]deca-3,8-diene
CID 11241164

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-thiatricyclo[5.2.1.02,6]dec-8-ene?
The IUPAC name of (2S,6R)-4-thiatricyclo[5.2.1.02,6]dec-8-ene (CID 155929167) is (2S,6R)-4-thiatricyclo[5.2.1.02,6]dec-8-ene.
What is the SMILES notation for (2S,6R)-4-thiatricyclo[5.2.1.02,6]dec-8-ene?
The canonical SMILES for (2S,6R)-4-thiatricyclo[5.2.1.02,6]dec-8-ene is C1=CC2CC1[C@H]1CSC[C@@H]21.
What is the InChIKey of (2S,6R)-4-thiatricyclo[5.2.1.02,6]dec-8-ene?
The InChIKey is FKWKBPUUCQAMPI-WZENYGAOSA-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 (2S,6R)-4-thiatricyclo[5.2.1.02,6]dec-8-ene?
(2S,6R)-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 (2S,6R)-4-thiatricyclo[5.2.1.02,6]dec-8-ene is sourced from PubChem (CID 155929167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).