2-methylpropyl 3-methylsulfanylpropanoate

C8H16O2S — CID 91748564

IUPAC2-methylpropyl 3-methylsulfanylpropanoate
SMILESCSCCC(=O)OCC(C)C
InChIInChI=1S/C8H16O2S/c1-7(2)6-10-8(9)4-5-11-3/h7H,4-6H2,1-3H3
InChIKeyTUEGKTDHUCFRQP-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.94
Rot. Bonds5

About 2-methylpropyl 3-methylsulfanylpropanoate

2-methylpropyl 3-methylsulfanylpropanoate (PubChem CID 91748564) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 2-methylpropyl 3-methylsulfanylpropanoate.

Molecular Properties

Compound Name2-methylpropyl 3-methylsulfanylpropanoate
PubChem CID91748564
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name2-methylpropyl 3-methylsulfanylpropanoate
SMILESCSCCC(=O)OCC(C)C
InChIInChI=1S/C8H16O2S/c1-7(2)6-10-8(9)4-5-11-3/h7H,4-6H2,1-3H3
InChIKeyTUEGKTDHUCFRQP-UHFFFAOYSA-N
XLogP1.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-methylsulfanylpropanoate?
The IUPAC name of 2-methylpropyl 3-methylsulfanylpropanoate (CID 91748564) is 2-methylpropyl 3-methylsulfanylpropanoate.
What is the SMILES notation for 2-methylpropyl 3-methylsulfanylpropanoate?
The canonical SMILES for 2-methylpropyl 3-methylsulfanylpropanoate is CSCCC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 3-methylsulfanylpropanoate?
The InChIKey is TUEGKTDHUCFRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-7(2)6-10-8(9)4-5-11-3/h7H,4-6H2,1-3H3.
What are the key properties of 2-methylpropyl 3-methylsulfanylpropanoate?
2-methylpropyl 3-methylsulfanylpropanoate has a molecular weight of 176.28 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-methylsulfanylpropanoate is sourced from PubChem (CID 91748564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).