propyl 2-tert-butylsulfanylacetate

C9H18O2S — CID 23518882

IUPACpropyl 2-tert-butylsulfanylacetate
SMILESCCCOC(=O)CSC(C)(C)C
InChIInChI=1S/C9H18O2S/c1-5-6-11-8(10)7-12-9(2,3)4/h5-7H2,1-4H3
InChIKeyWMUCJBNQKJBIBW-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.47
Rot. Bonds4

About propyl 2-tert-butylsulfanylacetate

propyl 2-tert-butylsulfanylacetate (PubChem CID 23518882) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is propyl 2-tert-butylsulfanylacetate.

Molecular Properties

Compound Namepropyl 2-tert-butylsulfanylacetate
PubChem CID23518882
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Namepropyl 2-tert-butylsulfanylacetate
SMILESCCCOC(=O)CSC(C)(C)C
InChIInChI=1S/C9H18O2S/c1-5-6-11-8(10)7-12-9(2,3)4/h5-7H2,1-4H3
InChIKeyWMUCJBNQKJBIBW-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propyl 2-tert-butylsulfanylacetate?
The IUPAC name of propyl 2-tert-butylsulfanylacetate (CID 23518882) is propyl 2-tert-butylsulfanylacetate.
What is the SMILES notation for propyl 2-tert-butylsulfanylacetate?
The canonical SMILES for propyl 2-tert-butylsulfanylacetate is CCCOC(=O)CSC(C)(C)C.
What is the InChIKey of propyl 2-tert-butylsulfanylacetate?
The InChIKey is WMUCJBNQKJBIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-5-6-11-8(10)7-12-9(2,3)4/h5-7H2,1-4H3.
What are the key properties of propyl 2-tert-butylsulfanylacetate?
propyl 2-tert-butylsulfanylacetate has a molecular weight of 190.31 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-tert-butylsulfanylacetate is sourced from PubChem (CID 23518882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).