(1S,6S)-7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene

C9H8S — CID 134932080

IUPAC(1S,6S)-7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene
SMILESC1=C[C@@]23C=CS[C@]2(C=C1)C3
InChIInChI=1S/C9H8S/c1-2-4-9-7-8(9,3-1)5-6-10-9/h1-6H,7H2/t8-,9+/m0/s1
InChIKeyXAUOENHUJAAAOC-DTWKUNHWSA-N
MW148.23 g/mol
LogP2.50
Rot. Bonds

About (1S,6S)-7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene

(1S,6S)-7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene (PubChem CID 134932080) has the molecular formula C9H8S and a molecular weight of 148.23 g/mol. Its IUPAC name is (1S,6S)-7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene.

Molecular Properties

Compound Name(1S,6S)-7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene
PubChem CID134932080
Molecular FormulaC9H8S
Molecular Weight148.23 g/mol
Exact Mass148.03
IUPAC Name(1S,6S)-7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene
SMILESC1=C[C@@]23C=CS[C@]2(C=C1)C3
InChIInChI=1S/C9H8S/c1-2-4-9-7-8(9,3-1)5-6-10-9/h1-6H,7H2/t8-,9+/m0/s1
InChIKeyXAUOENHUJAAAOC-DTWKUNHWSA-N
XLogP2.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Benzo-[c]benzothiophene
CID 91801648
3a,7a-Methano-1-benzothiophene
CID 13266366
(3aS)-3a,5-dimethyl-4H-1-benzothiophene
CID 66806720
9-Methyl-7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene
CID 143536615
8-Methyl-7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene
CID 143599885
5-(1-Bicyclo[4.1.0]hepta-2,4-dienyl)-2,3-dihydrothiophene
CID 144792520

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene?
The IUPAC name of (1S,6S)-7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene (CID 134932080) is (1S,6S)-7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene.
What is the SMILES notation for (1S,6S)-7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene?
The canonical SMILES for (1S,6S)-7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene is C1=C[C@@]23C=CS[C@]2(C=C1)C3.
What is the InChIKey of (1S,6S)-7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene?
The InChIKey is XAUOENHUJAAAOC-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H8S/c1-2-4-9-7-8(9,3-1)5-6-10-9/h1-6H,7H2/t8-,9+/m0/s1.
What are the key properties of (1S,6S)-7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene?
(1S,6S)-7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene has a molecular weight of 148.23 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-7-thiatricyclo[4.3.1.01,6]deca-2,4,8-triene is sourced from PubChem (CID 134932080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).