ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethylsulfanyl]acetate

C9H16O4S2 — CID 521987

IUPACethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethylsulfanyl]acetate
SMILESCCOC(=O)CSCSCC(=O)OCC
InChIInChI=1S/C9H16O4S2/c1-3-12-8(10)5-14-7-15-6-9(11)13-4-2/h3-7H2,1-2H3
InChIKeyNBNGVIRHOBZBHM-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.54
Rot. Bonds8

About ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethylsulfanyl]acetate

ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethylsulfanyl]acetate (PubChem CID 521987) has the molecular formula C9H16O4S2 and a molecular weight of 252.36 g/mol. Its IUPAC name is ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethylsulfanyl]acetate
PubChem CID521987
Molecular FormulaC9H16O4S2
Molecular Weight252.36 g/mol
Exact Mass252.05
IUPAC Nameethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethylsulfanyl]acetate
SMILESCCOC(=O)CSCSCC(=O)OCC
InChIInChI=1S/C9H16O4S2/c1-3-12-8(10)5-14-7-15-6-9(11)13-4-2/h3-7H2,1-2H3
InChIKeyNBNGVIRHOBZBHM-UHFFFAOYSA-N
XLogP1.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethylsulfanyl]acetate?
The IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethylsulfanyl]acetate (CID 521987) is ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethylsulfanyl]acetate is CCOC(=O)CSCSCC(=O)OCC.
What is the InChIKey of ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethylsulfanyl]acetate?
The InChIKey is NBNGVIRHOBZBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S2/c1-3-12-8(10)5-14-7-15-6-9(11)13-4-2/h3-7H2,1-2H3.
What are the key properties of ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethylsulfanyl]acetate?
ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethylsulfanyl]acetate has a molecular weight of 252.36 g/mol, XLogP of 1.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethylsulfanyl]acetate is sourced from PubChem (CID 521987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).