1-ethylsulfanylcarbonyloxyethyl butanoate

C9H16O4S — CID 14800997

IUPAC1-ethylsulfanylcarbonyloxyethyl butanoate
SMILESCCCC(=O)OC(C)OC(=O)SCC
InChIInChI=1S/C9H16O4S/c1-4-6-8(10)12-7(3)13-9(11)14-5-2/h7H,4-6H2,1-3H3
InChIKeyBAJGCHRVBWYXMM-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.57
Rot. Bonds5

About 1-ethylsulfanylcarbonyloxyethyl butanoate

1-ethylsulfanylcarbonyloxyethyl butanoate (PubChem CID 14800997) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 1-ethylsulfanylcarbonyloxyethyl butanoate.

Molecular Properties

Compound Name1-ethylsulfanylcarbonyloxyethyl butanoate
PubChem CID14800997
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name1-ethylsulfanylcarbonyloxyethyl butanoate
SMILESCCCC(=O)OC(C)OC(=O)SCC
InChIInChI=1S/C9H16O4S/c1-4-6-8(10)12-7(3)13-9(11)14-5-2/h7H,4-6H2,1-3H3
InChIKeyBAJGCHRVBWYXMM-UHFFFAOYSA-N
XLogP2.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.57
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-ethylsulfanylcarbonyloxyethyl butanoate?
The IUPAC name of 1-ethylsulfanylcarbonyloxyethyl butanoate (CID 14800997) is 1-ethylsulfanylcarbonyloxyethyl butanoate.
What is the SMILES notation for 1-ethylsulfanylcarbonyloxyethyl butanoate?
The canonical SMILES for 1-ethylsulfanylcarbonyloxyethyl butanoate is CCCC(=O)OC(C)OC(=O)SCC.
What is the InChIKey of 1-ethylsulfanylcarbonyloxyethyl butanoate?
The InChIKey is BAJGCHRVBWYXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-4-6-8(10)12-7(3)13-9(11)14-5-2/h7H,4-6H2,1-3H3.
What are the key properties of 1-ethylsulfanylcarbonyloxyethyl butanoate?
1-ethylsulfanylcarbonyloxyethyl butanoate has a molecular weight of 220.29 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanylcarbonyloxyethyl butanoate is sourced from PubChem (CID 14800997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).