3-methylsulfanylpropyl 2-methylpropanoate

C8H16O2S — CID 3019957

IUPAC3-methylsulfanylpropyl 2-methylpropanoate
SMILESCSCCCOC(=O)C(C)C
InChIInChI=1S/C8H16O2S/c1-7(2)8(9)10-5-4-6-11-3/h7H,4-6H2,1-3H3
InChIKeyYFCYHIADGINCCX-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.94
Rot. Bonds5

About 3-methylsulfanylpropyl 2-methylpropanoate

3-methylsulfanylpropyl 2-methylpropanoate (PubChem CID 3019957) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 3-methylsulfanylpropyl 2-methylpropanoate.

Molecular Properties

Compound Name3-methylsulfanylpropyl 2-methylpropanoate
PubChem CID3019957
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name3-methylsulfanylpropyl 2-methylpropanoate
SMILESCSCCCOC(=O)C(C)C
InChIInChI=1S/C8H16O2S/c1-7(2)8(9)10-5-4-6-11-3/h7H,4-6H2,1-3H3
InChIKeyYFCYHIADGINCCX-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylpropyl 2-methylpropanoate?
The IUPAC name of 3-methylsulfanylpropyl 2-methylpropanoate (CID 3019957) is 3-methylsulfanylpropyl 2-methylpropanoate.
What is the SMILES notation for 3-methylsulfanylpropyl 2-methylpropanoate?
The canonical SMILES for 3-methylsulfanylpropyl 2-methylpropanoate is CSCCCOC(=O)C(C)C.
What is the InChIKey of 3-methylsulfanylpropyl 2-methylpropanoate?
The InChIKey is YFCYHIADGINCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-7(2)8(9)10-5-4-6-11-3/h7H,4-6H2,1-3H3.
What are the key properties of 3-methylsulfanylpropyl 2-methylpropanoate?
3-methylsulfanylpropyl 2-methylpropanoate 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 3-methylsulfanylpropyl 2-methylpropanoate is sourced from PubChem (CID 3019957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).