ethyl 3-tert-butylsulfanylpropanoate

C9H18O2S — CID 21060428

IUPACethyl 3-tert-butylsulfanylpropanoate
SMILESCCOC(=O)CCSC(C)(C)C
InChIInChI=1S/C9H18O2S/c1-5-11-8(10)6-7-12-9(2,3)4/h5-7H2,1-4H3
InChIKeyDSNSTXQGOILALF-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.47
Rot. Bonds4

About ethyl 3-tert-butylsulfanylpropanoate

ethyl 3-tert-butylsulfanylpropanoate (PubChem CID 21060428) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is ethyl 3-tert-butylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-tert-butylsulfanylpropanoate
PubChem CID21060428
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Nameethyl 3-tert-butylsulfanylpropanoate
SMILESCCOC(=O)CCSC(C)(C)C
InChIInChI=1S/C9H18O2S/c1-5-11-8(10)6-7-12-9(2,3)4/h5-7H2,1-4H3
InChIKeyDSNSTXQGOILALF-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 3-tert-butylsulfanylpropanoate?
The IUPAC name of ethyl 3-tert-butylsulfanylpropanoate (CID 21060428) is ethyl 3-tert-butylsulfanylpropanoate.
What is the SMILES notation for ethyl 3-tert-butylsulfanylpropanoate?
The canonical SMILES for ethyl 3-tert-butylsulfanylpropanoate is CCOC(=O)CCSC(C)(C)C.
What is the InChIKey of ethyl 3-tert-butylsulfanylpropanoate?
The InChIKey is DSNSTXQGOILALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-5-11-8(10)6-7-12-9(2,3)4/h5-7H2,1-4H3.
What are the key properties of ethyl 3-tert-butylsulfanylpropanoate?
ethyl 3-tert-butylsulfanylpropanoate 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 3-tert-butylsulfanylpropanoate is sourced from PubChem (CID 21060428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).