2-methylpropyl 3-methylsulfanylbutanoate

C9H18O2S — CID 54281757

IUPAC2-methylpropyl 3-methylsulfanylbutanoate
SMILESCSC(C)CC(=O)OCC(C)C
InChIInChI=1S/C9H18O2S/c1-7(2)6-11-9(10)5-8(3)12-4/h7-8H,5-6H2,1-4H3
InChIKeyRRGSLXQIRFOAEM-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.33
Rot. Bonds5

About 2-methylpropyl 3-methylsulfanylbutanoate

2-methylpropyl 3-methylsulfanylbutanoate (PubChem CID 54281757) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 2-methylpropyl 3-methylsulfanylbutanoate.

Molecular Properties

Compound Name2-methylpropyl 3-methylsulfanylbutanoate
PubChem CID54281757
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name2-methylpropyl 3-methylsulfanylbutanoate
SMILESCSC(C)CC(=O)OCC(C)C
InChIInChI=1S/C9H18O2S/c1-7(2)6-11-9(10)5-8(3)12-4/h7-8H,5-6H2,1-4H3
InChIKeyRRGSLXQIRFOAEM-UHFFFAOYSA-N
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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-methylpropyl 3-methylsulfanylbutanoate?
The IUPAC name of 2-methylpropyl 3-methylsulfanylbutanoate (CID 54281757) is 2-methylpropyl 3-methylsulfanylbutanoate.
What is the SMILES notation for 2-methylpropyl 3-methylsulfanylbutanoate?
The canonical SMILES for 2-methylpropyl 3-methylsulfanylbutanoate is CSC(C)CC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 3-methylsulfanylbutanoate?
The InChIKey is RRGSLXQIRFOAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-7(2)6-11-9(10)5-8(3)12-4/h7-8H,5-6H2,1-4H3.
What are the key properties of 2-methylpropyl 3-methylsulfanylbutanoate?
2-methylpropyl 3-methylsulfanylbutanoate has a molecular weight of 190.31 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-methylsulfanylbutanoate is sourced from PubChem (CID 54281757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).