9-propyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene

C16H28S — CID 12574118

IUPAC9-propyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene
SMILESCCCC1C2CCCCC2SC2CCCCC21
InChIInChI=1S/C16H28S/c1-2-7-12-13-8-3-5-10-15(13)17-16-11-6-4-9-14(12)16/h12-16H,2-11H2,1H3
InChIKeyLYEHHMANYUEENA-UHFFFAOYSA-N
MW252.47 g/mol
LogP5.27
Rot. Bonds2

About 9-propyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene

9-propyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene (PubChem CID 12574118) has the molecular formula C16H28S and a molecular weight of 252.47 g/mol. Its IUPAC name is 9-propyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene.

Molecular Properties

Compound Name9-propyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene
PubChem CID12574118
Molecular FormulaC16H28S
Molecular Weight252.47 g/mol
Exact Mass252.19
IUPAC Name9-propyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene
SMILESCCCC1C2CCCCC2SC2CCCCC21
InChIInChI=1S/C16H28S/c1-2-7-12-13-8-3-5-10-15(13)17-16-11-6-4-9-14(12)16/h12-16H,2-11H2,1H3
InChIKeyLYEHHMANYUEENA-UHFFFAOYSA-N
XLogP5.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.47
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 9-propyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene with MolForge

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Related Compounds

9-propyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 172560711
7-thiatricyclo[6.3.0.02,6]undecane
CID 58594501
9-butyl-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
CID 59963526
1,3-dimethyl-2-propylcycloheptane
CID 123611013
2-(1-propyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-4-yl)ethanamine
CID 134174348
7-cyclononyl-1-methyl-3-(2-methylcyclohexyl)-2-propylcyclodecane
CID 58552791
propylcyclotetradecane
CID 90991550
9-propyltricyclo[5.2.1.02,6]decan-8-ol
CID 86123910
cis-(1S,2R)-1,2-dipropylcyclohexane
CID 143217114
1-(2-cyclohexylethyl)-4-[2-(4-propylcyclohexyl)ethyl]cyclohexane
CID 70430254
17-thiatetracyclo[8.7.0.03,8.011,16]heptadecane
CID 166041120
(1R,4aS,8aR)-1-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 97184727

Frequently Asked Questions

What is the IUPAC name of 9-propyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene?
The IUPAC name of 9-propyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene (CID 12574118) is 9-propyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene.
What is the SMILES notation for 9-propyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene?
The canonical SMILES for 9-propyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene is CCCC1C2CCCCC2SC2CCCCC21.
What is the InChIKey of 9-propyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene?
The InChIKey is LYEHHMANYUEENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28S/c1-2-7-12-13-8-3-5-10-15(13)17-16-11-6-4-9-14(12)16/h12-16H,2-11H2,1H3.
What are the key properties of 9-propyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene?
9-propyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene has a molecular weight of 252.47 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene is sourced from PubChem (CID 12574118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).