ethyl 2-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carboxylate

C11H16O2S — CID 14832703

IUPACethyl 2-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C=C(SC)CC1
InChIInChI=1S/C11H16O2S/c1-4-13-11(12)10-6-5-9(14-3)7-8(10)2/h7H,4-6H2,1-3H3
InChIKeyRSMIUSVXBOXPGL-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.91
Rot. Bonds3

About ethyl 2-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carboxylate

ethyl 2-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 14832703) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is ethyl 2-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carboxylate
PubChem CID14832703
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Nameethyl 2-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C=C(SC)CC1
InChIInChI=1S/C11H16O2S/c1-4-13-11(12)10-6-5-9(14-3)7-8(10)2/h7H,4-6H2,1-3H3
InChIKeyRSMIUSVXBOXPGL-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 2-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carboxylate (CID 14832703) is ethyl 2-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=C(C)C=C(SC)CC1.
What is the InChIKey of ethyl 2-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is RSMIUSVXBOXPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-4-13-11(12)10-6-5-9(14-3)7-8(10)2/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 2-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carboxylate?
ethyl 2-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 212.31 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-methylsulfanylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 14832703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).