ethyl 3-methylsulfanylbutanoate

C7H14O2S — CID 22213645

IUPACethyl 3-methylsulfanylbutanoate
SMILESCCOC(=O)CC(C)SC
InChIInChI=1S/C7H14O2S/c1-4-9-7(8)5-6(2)10-3/h6H,4-5H2,1-3H3
InChIKeyOBOGJNGOEGQVPL-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.69
Rot. Bonds4

About ethyl 3-methylsulfanylbutanoate

ethyl 3-methylsulfanylbutanoate (PubChem CID 22213645) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is ethyl 3-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 3-methylsulfanylbutanoate
PubChem CID22213645
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Nameethyl 3-methylsulfanylbutanoate
SMILESCCOC(=O)CC(C)SC
InChIInChI=1S/C7H14O2S/c1-4-9-7(8)5-6(2)10-3/h6H,4-5H2,1-3H3
InChIKeyOBOGJNGOEGQVPL-UHFFFAOYSA-N
XLogP1.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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 3-methylsulfanylbutanoate?
The IUPAC name of ethyl 3-methylsulfanylbutanoate (CID 22213645) is ethyl 3-methylsulfanylbutanoate.
What is the SMILES notation for ethyl 3-methylsulfanylbutanoate?
The canonical SMILES for ethyl 3-methylsulfanylbutanoate is CCOC(=O)CC(C)SC.
What is the InChIKey of ethyl 3-methylsulfanylbutanoate?
The InChIKey is OBOGJNGOEGQVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-4-9-7(8)5-6(2)10-3/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 3-methylsulfanylbutanoate?
ethyl 3-methylsulfanylbutanoate has a molecular weight of 162.25 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylsulfanylbutanoate is sourced from PubChem (CID 22213645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).