ethyl 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoate

C11H16O3S — CID 107779061

IUPACethyl 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoate
SMILESCCOC(=O)C(C)CSc1ccoc1C
InChIInChI=1S/C11H16O3S/c1-4-13-11(12)8(2)7-15-10-5-6-14-9(10)3/h5-6,8H,4,7H2,1-3H3
InChIKeyWSKHZUSDEQPOQO-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.88
Rot. Bonds5

About ethyl 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoate

ethyl 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoate (PubChem CID 107779061) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is ethyl 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoate
PubChem CID107779061
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Nameethyl 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoate
SMILESCCOC(=O)C(C)CSc1ccoc1C
InChIInChI=1S/C11H16O3S/c1-4-13-11(12)8(2)7-15-10-5-6-14-9(10)3/h5-6,8H,4,7H2,1-3H3
InChIKeyWSKHZUSDEQPOQO-UHFFFAOYSA-N
XLogP2.88
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid
CID 107779054
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CID 107782021
2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanimidamide
CID 107780463
2-methyl-3-(2-methylbutylsulfanyl)furan
CID 91705262
3-(2-methylfuran-3-yl)sulfanylpropane-1,2-diol
CID 104922695
1-(2-methylfuran-3-yl)sulfanyl-N-propylpropan-2-amine
CID 107784170
2-(ethylamino)-3-(2-methylfuran-3-yl)sulfanylpropan-1-ol
CID 107784672
N-ethyl-3-methyl-1-(2-methylfuran-3-yl)sulfanylbutan-2-amine
CID 107784089
N-methyl-1-(2-methylfuran-3-yl)sulfanylpentan-2-amine
CID 107784337
ethyl 2-methyl-3-pyrimidin-4-ylsulfanylpropanoate
CID 63696552
6-(2-methylfuran-3-yl)sulfanylhexan-3-one
CID 104922699
diethyl 2-(1-benzofuran-6-yl)propanedioate
CID 166892758

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoate?
The IUPAC name of ethyl 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoate (CID 107779061) is ethyl 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoate.
What is the SMILES notation for ethyl 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoate?
The canonical SMILES for ethyl 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoate is CCOC(=O)C(C)CSc1ccoc1C.
What is the InChIKey of ethyl 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoate?
The InChIKey is WSKHZUSDEQPOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-4-13-11(12)8(2)7-15-10-5-6-14-9(10)3/h5-6,8H,4,7H2,1-3H3.
What are the key properties of ethyl 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoate?
ethyl 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoate has a molecular weight of 228.31 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoate is sourced from PubChem (CID 107779061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).