5-ethyl-5-methyl-2-methylsulfanylcyclohepta-1,3,6-triene-1-carboxylic acid

C12H16O2S — CID 90688572

IUPAC5-ethyl-5-methyl-2-methylsulfanylcyclohepta-1,3,6-triene-1-carboxylic acid
SMILESCCC1(C)C=CC(SC)=C(C(=O)O)C=C1
InChIInChI=1S/C12H16O2S/c1-4-12(2)7-5-9(11(13)14)10(15-3)6-8-12/h5-8H,4H2,1-3H3,(H,13,14)
InChIKeyUCFCMUNTXHUSDA-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.23
Rot. Bonds3

About 5-ethyl-5-methyl-2-methylsulfanylcyclohepta-1,3,6-triene-1-carboxylic acid

5-ethyl-5-methyl-2-methylsulfanylcyclohepta-1,3,6-triene-1-carboxylic acid (PubChem CID 90688572) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 5-ethyl-5-methyl-2-methylsulfanylcyclohepta-1,3,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-5-methyl-2-methylsulfanylcyclohepta-1,3,6-triene-1-carboxylic acid
PubChem CID90688572
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name5-ethyl-5-methyl-2-methylsulfanylcyclohepta-1,3,6-triene-1-carboxylic acid
SMILESCCC1(C)C=CC(SC)=C(C(=O)O)C=C1
InChIInChI=1S/C12H16O2S/c1-4-12(2)7-5-9(11(13)14)10(15-3)6-8-12/h5-8H,4H2,1-3H3,(H,13,14)
InChIKeyUCFCMUNTXHUSDA-UHFFFAOYSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-methyl-2-methylsulfanylcyclohepta-1,3,6-triene-1-carboxylic acid?
The IUPAC name of 5-ethyl-5-methyl-2-methylsulfanylcyclohepta-1,3,6-triene-1-carboxylic acid (CID 90688572) is 5-ethyl-5-methyl-2-methylsulfanylcyclohepta-1,3,6-triene-1-carboxylic acid.
What is the SMILES notation for 5-ethyl-5-methyl-2-methylsulfanylcyclohepta-1,3,6-triene-1-carboxylic acid?
The canonical SMILES for 5-ethyl-5-methyl-2-methylsulfanylcyclohepta-1,3,6-triene-1-carboxylic acid is CCC1(C)C=CC(SC)=C(C(=O)O)C=C1.
What is the InChIKey of 5-ethyl-5-methyl-2-methylsulfanylcyclohepta-1,3,6-triene-1-carboxylic acid?
The InChIKey is UCFCMUNTXHUSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-4-12(2)7-5-9(11(13)14)10(15-3)6-8-12/h5-8H,4H2,1-3H3,(H,13,14).
What are the key properties of 5-ethyl-5-methyl-2-methylsulfanylcyclohepta-1,3,6-triene-1-carboxylic acid?
5-ethyl-5-methyl-2-methylsulfanylcyclohepta-1,3,6-triene-1-carboxylic acid has a molecular weight of 224.32 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-methyl-2-methylsulfanylcyclohepta-1,3,6-triene-1-carboxylic acid is sourced from PubChem (CID 90688572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).