methyl 3-methylsulfanylbutanoate

C6H12O2S — CID 547907

IUPACmethyl 3-methylsulfanylbutanoate
SMILESCOC(=O)CC(C)SC
InChIInChI=1S/C6H12O2S/c1-5(9-3)4-6(7)8-2/h5H,4H2,1-3H3
InChIKeyHJJHJUWCICDDEL-UHFFFAOYSA-N
MW148.23 g/mol
LogP1.30
Rot. Bonds3

About methyl 3-methylsulfanylbutanoate

methyl 3-methylsulfanylbutanoate (PubChem CID 547907) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is methyl 3-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 3-methylsulfanylbutanoate
PubChem CID547907
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Namemethyl 3-methylsulfanylbutanoate
SMILESCOC(=O)CC(C)SC
InChIInChI=1S/C6H12O2S/c1-5(9-3)4-6(7)8-2/h5H,4H2,1-3H3
InChIKeyHJJHJUWCICDDEL-UHFFFAOYSA-N
XLogP1.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methylsulfanylbutanoate?
The IUPAC name of methyl 3-methylsulfanylbutanoate (CID 547907) is methyl 3-methylsulfanylbutanoate.
What is the SMILES notation for methyl 3-methylsulfanylbutanoate?
The canonical SMILES for methyl 3-methylsulfanylbutanoate is COC(=O)CC(C)SC.
What is the InChIKey of methyl 3-methylsulfanylbutanoate?
The InChIKey is HJJHJUWCICDDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-5(9-3)4-6(7)8-2/h5H,4H2,1-3H3.
What are the key properties of methyl 3-methylsulfanylbutanoate?
methyl 3-methylsulfanylbutanoate has a molecular weight of 148.23 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylsulfanylbutanoate is sourced from PubChem (CID 547907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).