ethylbenzene;5-ethyl-1,3-thiazole;methylcycloheptane;toluene

C28H41NS — CID 158780591

IUPACethylbenzene;5-ethyl-1,3-thiazole;methylcycloheptane;toluene
SMILESCC1CCCCCC1.CCc1ccccc1.CCc1cncs1.Cc1ccccc1
InChIInChI=1S/C8H16.C8H10.C7H8.C5H7NS/c1-8-6-4-2-3-5-7-8;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-2-5-3-6-4-7-5/h8H,2-7H2,1H3;3-7H,2H2,1H3;2-6H,1H3;3-4H,2H2,1H3
InChIKeyIRAKNEPOXLEJPX-UHFFFAOYSA-N
MW423.71 g/mol
LogP8.93
Rot. Bonds2

About ethylbenzene;5-ethyl-1,3-thiazole;methylcycloheptane;toluene

ethylbenzene;5-ethyl-1,3-thiazole;methylcycloheptane;toluene (PubChem CID 158780591) has the molecular formula C28H41NS and a molecular weight of 423.71 g/mol. Its IUPAC name is ethylbenzene;5-ethyl-1,3-thiazole;methylcycloheptane;toluene.

Molecular Properties

Compound Nameethylbenzene;5-ethyl-1,3-thiazole;methylcycloheptane;toluene
PubChem CID158780591
Molecular FormulaC28H41NS
Molecular Weight423.71 g/mol
Exact Mass423.30
IUPAC Nameethylbenzene;5-ethyl-1,3-thiazole;methylcycloheptane;toluene
SMILESCC1CCCCCC1.CCc1ccccc1.CCc1cncs1.Cc1ccccc1
InChIInChI=1S/C8H16.C8H10.C7H8.C5H7NS/c1-8-6-4-2-3-5-7-8;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-2-5-3-6-4-7-5/h8H,2-7H2,1H3;3-7H,2H2,1H3;2-6H,1H3;3-4H,2H2,1H3
InChIKeyIRAKNEPOXLEJPX-UHFFFAOYSA-N
XLogP8.93
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.71
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethylbenzene;5-ethyl-1,3-thiazole;methylcycloheptane;toluene?
The IUPAC name of ethylbenzene;5-ethyl-1,3-thiazole;methylcycloheptane;toluene (CID 158780591) is ethylbenzene;5-ethyl-1,3-thiazole;methylcycloheptane;toluene.
What is the SMILES notation for ethylbenzene;5-ethyl-1,3-thiazole;methylcycloheptane;toluene?
The canonical SMILES for ethylbenzene;5-ethyl-1,3-thiazole;methylcycloheptane;toluene is CC1CCCCCC1.CCc1ccccc1.CCc1cncs1.Cc1ccccc1.
What is the InChIKey of ethylbenzene;5-ethyl-1,3-thiazole;methylcycloheptane;toluene?
The InChIKey is IRAKNEPOXLEJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16.C8H10.C7H8.C5H7NS/c1-8-6-4-2-3-5-7-8;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-2-5-3-6-4-7-5/h8H,2-7H2,1H3;3-7H,2H2,1H3;2-6H,1H3;3-4H,2H2,1H3.
What are the key properties of ethylbenzene;5-ethyl-1,3-thiazole;methylcycloheptane;toluene?
ethylbenzene;5-ethyl-1,3-thiazole;methylcycloheptane;toluene has a molecular weight of 423.71 g/mol, XLogP of 8.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;5-ethyl-1,3-thiazole;methylcycloheptane;toluene is sourced from PubChem (CID 158780591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).