ethyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate

C13H12O3S3 — CID 155549780

IUPACethyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C13H12O3S3/c1-2-15-12(14)8-16-10-5-3-9(4-6-10)11-7-13(17)19-18-11/h3-7H,2,8H2,1H3
InChIKeyZMXABKLNYNRRQY-UHFFFAOYSA-N
MW312.44 g/mol
LogP4.15
Rot. Bonds5

About ethyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate

ethyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate (PubChem CID 155549780) has the molecular formula C13H12O3S3 and a molecular weight of 312.44 g/mol. Its IUPAC name is ethyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate
PubChem CID155549780
Molecular FormulaC13H12O3S3
Molecular Weight312.44 g/mol
Exact Mass311.99
IUPAC Nameethyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C13H12O3S3/c1-2-15-12(14)8-16-10-5-3-9(4-6-10)11-7-13(17)19-18-11/h3-7H,2,8H2,1H3
InChIKeyZMXABKLNYNRRQY-UHFFFAOYSA-N
XLogP4.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate?
The IUPAC name of ethyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate (CID 155549780) is ethyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate is CCOC(=O)COc1ccc(-c2cc(=S)ss2)cc1.
What is the InChIKey of ethyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate?
The InChIKey is ZMXABKLNYNRRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S3/c1-2-15-12(14)8-16-10-5-3-9(4-6-10)11-7-13(17)19-18-11/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate?
ethyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate has a molecular weight of 312.44 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate is sourced from PubChem (CID 155549780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).