ethane;3-methyl-2-[1-(4-methyl-2,3-dihydro-1-benzothiophen-5-yl)ethenyl]cyclohex-2-en-1-one

C20H26OS — CID 142088928

IUPACethane;3-methyl-2-[1-(4-methyl-2,3-dihydro-1-benzothiophen-5-yl)ethenyl]cyclohex-2-en-1-one
SMILESC=C(C1=C(C)CCCC1=O)c1ccc2c(c1C)CCS2.CC
InChIInChI=1S/C18H20OS.C2H6/c1-11-5-4-6-16(19)18(11)13(3)14-7-8-17-15(12(14)2)9-10-20-17;1-2/h7-8H,3-6,9-10H2,1-2H3;1-2H3
InChIKeyZGAIYVGKGVOIOK-UHFFFAOYSA-N
MW314.49 g/mol
LogP5.75
Rot. Bonds2

About ethane;3-methyl-2-[1-(4-methyl-2,3-dihydro-1-benzothiophen-5-yl)ethenyl]cyclohex-2-en-1-one

ethane;3-methyl-2-[1-(4-methyl-2,3-dihydro-1-benzothiophen-5-yl)ethenyl]cyclohex-2-en-1-one (PubChem CID 142088928) has the molecular formula C20H26OS and a molecular weight of 314.49 g/mol. Its IUPAC name is ethane;3-methyl-2-[1-(4-methyl-2,3-dihydro-1-benzothiophen-5-yl)ethenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Nameethane;3-methyl-2-[1-(4-methyl-2,3-dihydro-1-benzothiophen-5-yl)ethenyl]cyclohex-2-en-1-one
PubChem CID142088928
Molecular FormulaC20H26OS
Molecular Weight314.49 g/mol
Exact Mass314.17
IUPAC Nameethane;3-methyl-2-[1-(4-methyl-2,3-dihydro-1-benzothiophen-5-yl)ethenyl]cyclohex-2-en-1-one
SMILESC=C(C1=C(C)CCCC1=O)c1ccc2c(c1C)CCS2.CC
InChIInChI=1S/C18H20OS.C2H6/c1-11-5-4-6-16(19)18(11)13(3)14-7-8-17-15(12(14)2)9-10-20-17;1-2/h7-8H,3-6,9-10H2,1-2H3;1-2H3
InChIKeyZGAIYVGKGVOIOK-UHFFFAOYSA-N
XLogP5.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.49
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-2-[1-(4-methyl-2,3-dihydro-1-benzothiophen-5-yl)ethenyl]cyclohex-2-en-1-one?
The IUPAC name of ethane;3-methyl-2-[1-(4-methyl-2,3-dihydro-1-benzothiophen-5-yl)ethenyl]cyclohex-2-en-1-one (CID 142088928) is ethane;3-methyl-2-[1-(4-methyl-2,3-dihydro-1-benzothiophen-5-yl)ethenyl]cyclohex-2-en-1-one.
What is the SMILES notation for ethane;3-methyl-2-[1-(4-methyl-2,3-dihydro-1-benzothiophen-5-yl)ethenyl]cyclohex-2-en-1-one?
The canonical SMILES for ethane;3-methyl-2-[1-(4-methyl-2,3-dihydro-1-benzothiophen-5-yl)ethenyl]cyclohex-2-en-1-one is C=C(C1=C(C)CCCC1=O)c1ccc2c(c1C)CCS2.CC.
What is the InChIKey of ethane;3-methyl-2-[1-(4-methyl-2,3-dihydro-1-benzothiophen-5-yl)ethenyl]cyclohex-2-en-1-one?
The InChIKey is ZGAIYVGKGVOIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20OS.C2H6/c1-11-5-4-6-16(19)18(11)13(3)14-7-8-17-15(12(14)2)9-10-20-17;1-2/h7-8H,3-6,9-10H2,1-2H3;1-2H3.
What are the key properties of ethane;3-methyl-2-[1-(4-methyl-2,3-dihydro-1-benzothiophen-5-yl)ethenyl]cyclohex-2-en-1-one?
ethane;3-methyl-2-[1-(4-methyl-2,3-dihydro-1-benzothiophen-5-yl)ethenyl]cyclohex-2-en-1-one has a molecular weight of 314.49 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-2-[1-(4-methyl-2,3-dihydro-1-benzothiophen-5-yl)ethenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 142088928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).