propyl 2-(2-methylpropylsulfanyl)acetate

C9H18O2S — CID 20664968

IUPACpropyl 2-(2-methylpropylsulfanyl)acetate
SMILESCCCOC(=O)CSCC(C)C
InChIInChI=1S/C9H18O2S/c1-4-5-11-9(10)7-12-6-8(2)3/h8H,4-7H2,1-3H3
InChIKeyUGUDTDYJOBHSJF-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.33
Rot. Bonds6

About propyl 2-(2-methylpropylsulfanyl)acetate

propyl 2-(2-methylpropylsulfanyl)acetate (PubChem CID 20664968) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is propyl 2-(2-methylpropylsulfanyl)acetate.

Molecular Properties

Compound Namepropyl 2-(2-methylpropylsulfanyl)acetate
PubChem CID20664968
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Namepropyl 2-(2-methylpropylsulfanyl)acetate
SMILESCCCOC(=O)CSCC(C)C
InChIInChI=1S/C9H18O2S/c1-4-5-11-9(10)7-12-6-8(2)3/h8H,4-7H2,1-3H3
InChIKeyUGUDTDYJOBHSJF-UHFFFAOYSA-N
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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 propyl 2-(2-methylpropylsulfanyl)acetate?
The IUPAC name of propyl 2-(2-methylpropylsulfanyl)acetate (CID 20664968) is propyl 2-(2-methylpropylsulfanyl)acetate.
What is the SMILES notation for propyl 2-(2-methylpropylsulfanyl)acetate?
The canonical SMILES for propyl 2-(2-methylpropylsulfanyl)acetate is CCCOC(=O)CSCC(C)C.
What is the InChIKey of propyl 2-(2-methylpropylsulfanyl)acetate?
The InChIKey is UGUDTDYJOBHSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-4-5-11-9(10)7-12-6-8(2)3/h8H,4-7H2,1-3H3.
What are the key properties of propyl 2-(2-methylpropylsulfanyl)acetate?
propyl 2-(2-methylpropylsulfanyl)acetate has a molecular weight of 190.31 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(2-methylpropylsulfanyl)acetate is sourced from PubChem (CID 20664968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).