1-propylsulfanylcarbonyloxyethyl 2-methylpropanoate

C10H18O4S — CID 126709610

IUPAC1-propylsulfanylcarbonyloxyethyl 2-methylpropanoate
SMILESCCCSC(=O)OC(C)OC(=O)C(C)C
InChIInChI=1S/C10H18O4S/c1-5-6-15-10(12)14-8(4)13-9(11)7(2)3/h7-8H,5-6H2,1-4H3
InChIKeyMYGXNYKMUSYPSZ-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.81
Rot. Bonds5

About 1-propylsulfanylcarbonyloxyethyl 2-methylpropanoate

1-propylsulfanylcarbonyloxyethyl 2-methylpropanoate (PubChem CID 126709610) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 1-propylsulfanylcarbonyloxyethyl 2-methylpropanoate.

Molecular Properties

Compound Name1-propylsulfanylcarbonyloxyethyl 2-methylpropanoate
PubChem CID126709610
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name1-propylsulfanylcarbonyloxyethyl 2-methylpropanoate
SMILESCCCSC(=O)OC(C)OC(=O)C(C)C
InChIInChI=1S/C10H18O4S/c1-5-6-15-10(12)14-8(4)13-9(11)7(2)3/h7-8H,5-6H2,1-4H3
InChIKeyMYGXNYKMUSYPSZ-UHFFFAOYSA-N
XLogP2.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propylsulfanylcarbonyloxyethyl 2-methylpropanoate?
The IUPAC name of 1-propylsulfanylcarbonyloxyethyl 2-methylpropanoate (CID 126709610) is 1-propylsulfanylcarbonyloxyethyl 2-methylpropanoate.
What is the SMILES notation for 1-propylsulfanylcarbonyloxyethyl 2-methylpropanoate?
The canonical SMILES for 1-propylsulfanylcarbonyloxyethyl 2-methylpropanoate is CCCSC(=O)OC(C)OC(=O)C(C)C.
What is the InChIKey of 1-propylsulfanylcarbonyloxyethyl 2-methylpropanoate?
The InChIKey is MYGXNYKMUSYPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-5-6-15-10(12)14-8(4)13-9(11)7(2)3/h7-8H,5-6H2,1-4H3.
What are the key properties of 1-propylsulfanylcarbonyloxyethyl 2-methylpropanoate?
1-propylsulfanylcarbonyloxyethyl 2-methylpropanoate has a molecular weight of 234.32 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfanylcarbonyloxyethyl 2-methylpropanoate is sourced from PubChem (CID 126709610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).