(1S,2S,6R)-3-propan-2-ylidene-7-thiatricyclo[6.5.0.02,6]trideca-4,8,10,12-tetraene

C15H16S — CID 14926675

IUPAC(1S,2S,6R)-3-propan-2-ylidene-7-thiatricyclo[6.5.0.02,6]trideca-4,8,10,12-tetraene
SMILESCC(C)=C1C=C[C@H]2SC3=CC=CC=C[C@H]3[C@@H]12
InChIInChI=1S/C15H16S/c1-10(2)11-8-9-14-15(11)12-6-4-3-5-7-13(12)16-14/h3-9,12,14-15H,1-2H3/t12-,14-,15-/m1/s1
InChIKeyAQGOUHGFBFYLOD-BPLDGKMQSA-N
MW228.36 g/mol
LogP4.25
Rot. Bonds

About (1S,2S,6R)-3-propan-2-ylidene-7-thiatricyclo[6.5.0.02,6]trideca-4,8,10,12-tetraene

(1S,2S,6R)-3-propan-2-ylidene-7-thiatricyclo[6.5.0.02,6]trideca-4,8,10,12-tetraene (PubChem CID 14926675) has the molecular formula C15H16S and a molecular weight of 228.36 g/mol. Its IUPAC name is (1S,2S,6R)-3-propan-2-ylidene-7-thiatricyclo[6.5.0.02,6]trideca-4,8,10,12-tetraene.

Molecular Properties

Compound Name(1S,2S,6R)-3-propan-2-ylidene-7-thiatricyclo[6.5.0.02,6]trideca-4,8,10,12-tetraene
PubChem CID14926675
Molecular FormulaC15H16S
Molecular Weight228.36 g/mol
Exact Mass228.10
IUPAC Name(1S,2S,6R)-3-propan-2-ylidene-7-thiatricyclo[6.5.0.02,6]trideca-4,8,10,12-tetraene
SMILESCC(C)=C1C=C[C@H]2SC3=CC=CC=C[C@H]3[C@@H]12
InChIInChI=1S/C15H16S/c1-10(2)11-8-9-14-15(11)12-6-4-3-5-7-13(12)16-14/h3-9,12,14-15H,1-2H3/t12-,14-,15-/m1/s1
InChIKeyAQGOUHGFBFYLOD-BPLDGKMQSA-N
XLogP4.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R)-3-propan-2-ylidene-7-thiatricyclo[6.5.0.02,6]trideca-4,8,10,12-tetraene?
The IUPAC name of (1S,2S,6R)-3-propan-2-ylidene-7-thiatricyclo[6.5.0.02,6]trideca-4,8,10,12-tetraene (CID 14926675) is (1S,2S,6R)-3-propan-2-ylidene-7-thiatricyclo[6.5.0.02,6]trideca-4,8,10,12-tetraene.
What is the SMILES notation for (1S,2S,6R)-3-propan-2-ylidene-7-thiatricyclo[6.5.0.02,6]trideca-4,8,10,12-tetraene?
The canonical SMILES for (1S,2S,6R)-3-propan-2-ylidene-7-thiatricyclo[6.5.0.02,6]trideca-4,8,10,12-tetraene is CC(C)=C1C=C[C@H]2SC3=CC=CC=C[C@H]3[C@@H]12.
What is the InChIKey of (1S,2S,6R)-3-propan-2-ylidene-7-thiatricyclo[6.5.0.02,6]trideca-4,8,10,12-tetraene?
The InChIKey is AQGOUHGFBFYLOD-BPLDGKMQSA-N. The full InChI is InChI=1S/C15H16S/c1-10(2)11-8-9-14-15(11)12-6-4-3-5-7-13(12)16-14/h3-9,12,14-15H,1-2H3/t12-,14-,15-/m1/s1.
What are the key properties of (1S,2S,6R)-3-propan-2-ylidene-7-thiatricyclo[6.5.0.02,6]trideca-4,8,10,12-tetraene?
(1S,2S,6R)-3-propan-2-ylidene-7-thiatricyclo[6.5.0.02,6]trideca-4,8,10,12-tetraene has a molecular weight of 228.36 g/mol, XLogP of 4.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R)-3-propan-2-ylidene-7-thiatricyclo[6.5.0.02,6]trideca-4,8,10,12-tetraene is sourced from PubChem (CID 14926675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).