cyclohexa-1,3-dien-1-yl-(5-methylthiophen-2-yl)methanone;ethane

C14H18OS — CID 142848722

IUPACcyclohexa-1,3-dien-1-yl-(5-methylthiophen-2-yl)methanone;ethane
SMILESCC.Cc1ccc(C(=O)C2=CC=CCC2)s1
InChIInChI=1S/C12H12OS.C2H6/c1-9-7-8-11(14-9)12(13)10-5-3-2-4-6-10;1-2/h2-3,5,7-8H,4,6H2,1H3;1-2H3
InChIKeyKCWDUJCWEPDDMX-UHFFFAOYSA-N
MW234.36 g/mol
LogP4.54
Rot. Bonds2

About cyclohexa-1,3-dien-1-yl-(5-methylthiophen-2-yl)methanone;ethane

cyclohexa-1,3-dien-1-yl-(5-methylthiophen-2-yl)methanone;ethane (PubChem CID 142848722) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yl-(5-methylthiophen-2-yl)methanone;ethane.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-yl-(5-methylthiophen-2-yl)methanone;ethane
PubChem CID142848722
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Namecyclohexa-1,3-dien-1-yl-(5-methylthiophen-2-yl)methanone;ethane
SMILESCC.Cc1ccc(C(=O)C2=CC=CCC2)s1
InChIInChI=1S/C12H12OS.C2H6/c1-9-7-8-11(14-9)12(13)10-5-3-2-4-6-10;1-2/h2-3,5,7-8H,4,6H2,1H3;1-2H3
InChIKeyKCWDUJCWEPDDMX-UHFFFAOYSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-yl-(5-methylthiophen-2-yl)methanone;ethane?
The IUPAC name of cyclohexa-1,3-dien-1-yl-(5-methylthiophen-2-yl)methanone;ethane (CID 142848722) is cyclohexa-1,3-dien-1-yl-(5-methylthiophen-2-yl)methanone;ethane.
What is the SMILES notation for cyclohexa-1,3-dien-1-yl-(5-methylthiophen-2-yl)methanone;ethane?
The canonical SMILES for cyclohexa-1,3-dien-1-yl-(5-methylthiophen-2-yl)methanone;ethane is CC.Cc1ccc(C(=O)C2=CC=CCC2)s1.
What is the InChIKey of cyclohexa-1,3-dien-1-yl-(5-methylthiophen-2-yl)methanone;ethane?
The InChIKey is KCWDUJCWEPDDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS.C2H6/c1-9-7-8-11(14-9)12(13)10-5-3-2-4-6-10;1-2/h2-3,5,7-8H,4,6H2,1H3;1-2H3.
What are the key properties of cyclohexa-1,3-dien-1-yl-(5-methylthiophen-2-yl)methanone;ethane?
cyclohexa-1,3-dien-1-yl-(5-methylthiophen-2-yl)methanone;ethane has a molecular weight of 234.36 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-yl-(5-methylthiophen-2-yl)methanone;ethane is sourced from PubChem (CID 142848722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).