ethyl 2-methyl-2-propan-2-ylsulfanylpropanoate

C9H18O2S — CID 22627680

IUPACethyl 2-methyl-2-propan-2-ylsulfanylpropanoate
SMILESCCOC(=O)C(C)(C)SC(C)C
InChIInChI=1S/C9H18O2S/c1-6-11-8(10)9(4,5)12-7(2)3/h7H,6H2,1-5H3
InChIKeyZVESOFDKBWQQCE-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.47
Rot. Bonds4

About ethyl 2-methyl-2-propan-2-ylsulfanylpropanoate

ethyl 2-methyl-2-propan-2-ylsulfanylpropanoate (PubChem CID 22627680) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is ethyl 2-methyl-2-propan-2-ylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-propan-2-ylsulfanylpropanoate
PubChem CID22627680
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Nameethyl 2-methyl-2-propan-2-ylsulfanylpropanoate
SMILESCCOC(=O)C(C)(C)SC(C)C
InChIInChI=1S/C9H18O2S/c1-6-11-8(10)9(4,5)12-7(2)3/h7H,6H2,1-5H3
InChIKeyZVESOFDKBWQQCE-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.47
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-propan-2-ylsulfanylpropanoate?
The IUPAC name of ethyl 2-methyl-2-propan-2-ylsulfanylpropanoate (CID 22627680) is ethyl 2-methyl-2-propan-2-ylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-methyl-2-propan-2-ylsulfanylpropanoate?
The canonical SMILES for ethyl 2-methyl-2-propan-2-ylsulfanylpropanoate is CCOC(=O)C(C)(C)SC(C)C.
What is the InChIKey of ethyl 2-methyl-2-propan-2-ylsulfanylpropanoate?
The InChIKey is ZVESOFDKBWQQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-6-11-8(10)9(4,5)12-7(2)3/h7H,6H2,1-5H3.
What are the key properties of ethyl 2-methyl-2-propan-2-ylsulfanylpropanoate?
ethyl 2-methyl-2-propan-2-ylsulfanylpropanoate has a molecular weight of 190.31 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-propan-2-ylsulfanylpropanoate is sourced from PubChem (CID 22627680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).