2-methylbutyl 3-methylsulfanylpropanoate

C9H18O2S — CID 91748560

IUPAC2-methylbutyl 3-methylsulfanylpropanoate
SMILESCCC(C)COC(=O)CCSC
InChIInChI=1S/C9H18O2S/c1-4-8(2)7-11-9(10)5-6-12-3/h8H,4-7H2,1-3H3
InChIKeyWGRGLBMKDYDUGE-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.33
Rot. Bonds6

About 2-methylbutyl 3-methylsulfanylpropanoate

2-methylbutyl 3-methylsulfanylpropanoate (PubChem CID 91748560) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 2-methylbutyl 3-methylsulfanylpropanoate.

Molecular Properties

Compound Name2-methylbutyl 3-methylsulfanylpropanoate
PubChem CID91748560
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name2-methylbutyl 3-methylsulfanylpropanoate
SMILESCCC(C)COC(=O)CCSC
InChIInChI=1S/C9H18O2S/c1-4-8(2)7-11-9(10)5-6-12-3/h8H,4-7H2,1-3H3
InChIKeyWGRGLBMKDYDUGE-UHFFFAOYSA-N
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 3-methylsulfanylpropanoate?
The IUPAC name of 2-methylbutyl 3-methylsulfanylpropanoate (CID 91748560) is 2-methylbutyl 3-methylsulfanylpropanoate.
What is the SMILES notation for 2-methylbutyl 3-methylsulfanylpropanoate?
The canonical SMILES for 2-methylbutyl 3-methylsulfanylpropanoate is CCC(C)COC(=O)CCSC.
What is the InChIKey of 2-methylbutyl 3-methylsulfanylpropanoate?
The InChIKey is WGRGLBMKDYDUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-4-8(2)7-11-9(10)5-6-12-3/h8H,4-7H2,1-3H3.
What are the key properties of 2-methylbutyl 3-methylsulfanylpropanoate?
2-methylbutyl 3-methylsulfanylpropanoate has a molecular weight of 190.31 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 3-methylsulfanylpropanoate is sourced from PubChem (CID 91748560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).