ethyl 2-methyl-2-methylsulfanylpropanoate

C7H14O2S — CID 3016499

IUPACethyl 2-methyl-2-methylsulfanylpropanoate
SMILESCCOC(=O)C(C)(C)SC
InChIInChI=1S/C7H14O2S/c1-5-9-6(8)7(2,3)10-4/h5H2,1-4H3
InChIKeyJLURSSXMQSLZQL-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.69
Rot. Bonds3

About ethyl 2-methyl-2-methylsulfanylpropanoate

ethyl 2-methyl-2-methylsulfanylpropanoate (PubChem CID 3016499) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is ethyl 2-methyl-2-methylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-methylsulfanylpropanoate
PubChem CID3016499
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Nameethyl 2-methyl-2-methylsulfanylpropanoate
SMILESCCOC(=O)C(C)(C)SC
InChIInChI=1S/C7H14O2S/c1-5-9-6(8)7(2,3)10-4/h5H2,1-4H3
InChIKeyJLURSSXMQSLZQL-UHFFFAOYSA-N
XLogP1.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-methylsulfanylpropanoate?
The IUPAC name of ethyl 2-methyl-2-methylsulfanylpropanoate (CID 3016499) is ethyl 2-methyl-2-methylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-methyl-2-methylsulfanylpropanoate?
The canonical SMILES for ethyl 2-methyl-2-methylsulfanylpropanoate is CCOC(=O)C(C)(C)SC.
What is the InChIKey of ethyl 2-methyl-2-methylsulfanylpropanoate?
The InChIKey is JLURSSXMQSLZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-5-9-6(8)7(2,3)10-4/h5H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-methylsulfanylpropanoate?
ethyl 2-methyl-2-methylsulfanylpropanoate has a molecular weight of 162.25 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-methylsulfanylpropanoate is sourced from PubChem (CID 3016499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).