9-thiatricyclo[8.7.0.02,8]heptadec-2(8)-ene

C16H26S — CID 167062966

IUPAC9-thiatricyclo[8.7.0.02,8]heptadec-2(8)-ene
SMILESC1CCCC2SC3=C(CCCCC3)C2CCC1
InChIInChI=1S/C16H26S/c1-2-5-9-13-14-10-6-4-8-12-16(14)17-15(13)11-7-3-1/h13,15H,1-12H2
InChIKeyLEUHWGPCAAKUSP-UHFFFAOYSA-N
MW250.45 g/mol
LogP5.68
Rot. Bonds

About 9-thiatricyclo[8.7.0.02,8]heptadec-2(8)-ene

9-thiatricyclo[8.7.0.02,8]heptadec-2(8)-ene (PubChem CID 167062966) has the molecular formula C16H26S and a molecular weight of 250.45 g/mol. Its IUPAC name is 9-thiatricyclo[8.7.0.02,8]heptadec-2(8)-ene.

Molecular Properties

Compound Name9-thiatricyclo[8.7.0.02,8]heptadec-2(8)-ene
PubChem CID167062966
Molecular FormulaC16H26S
Molecular Weight250.45 g/mol
Exact Mass250.18
IUPAC Name9-thiatricyclo[8.7.0.02,8]heptadec-2(8)-ene
SMILESC1CCCC2SC3=C(CCCCC3)C2CCC1
InChIInChI=1S/C16H26S/c1-2-5-9-13-14-10-6-4-8-12-16(14)17-15(13)11-7-3-1/h13,15H,1-12H2
InChIKeyLEUHWGPCAAKUSP-UHFFFAOYSA-N
XLogP5.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.45
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 99134620
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CID 22295820
4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione
CID 628856
(1S,6R,7S,8R)-7,8-dichloro-9-thiabicyclo[4.2.1]nonane
CID 130884921
(8aS,9R,10R,10aS)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid
CID 11893852
1,3-diethyl-3a,4,5,6,7,8,9,10,11,12-decahydro-3H-cyclopenta[11]annulen-2-one
CID 18402294
(4aS,5aS,9aR,10aR)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine
CID 7707597
(4aS,5aR,9aS,10aR)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine
CID 7707595
(4aS,5aR,9aS,10aS)-10-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazine
CID 11913752
(3aS,3bS,11aS,11bR)-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1,3-dione
CID 98532966

Frequently Asked Questions

What is the IUPAC name of 9-thiatricyclo[8.7.0.02,8]heptadec-2(8)-ene?
The IUPAC name of 9-thiatricyclo[8.7.0.02,8]heptadec-2(8)-ene (CID 167062966) is 9-thiatricyclo[8.7.0.02,8]heptadec-2(8)-ene.
What is the SMILES notation for 9-thiatricyclo[8.7.0.02,8]heptadec-2(8)-ene?
The canonical SMILES for 9-thiatricyclo[8.7.0.02,8]heptadec-2(8)-ene is C1CCCC2SC3=C(CCCCC3)C2CCC1.
What is the InChIKey of 9-thiatricyclo[8.7.0.02,8]heptadec-2(8)-ene?
The InChIKey is LEUHWGPCAAKUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26S/c1-2-5-9-13-14-10-6-4-8-12-16(14)17-15(13)11-7-3-1/h13,15H,1-12H2.
What are the key properties of 9-thiatricyclo[8.7.0.02,8]heptadec-2(8)-ene?
9-thiatricyclo[8.7.0.02,8]heptadec-2(8)-ene has a molecular weight of 250.45 g/mol, XLogP of 5.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-thiatricyclo[8.7.0.02,8]heptadec-2(8)-ene is sourced from PubChem (CID 167062966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).