ethyl 6-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]hexanoate

C17H20O3S3 — CID 155531720

IUPACethyl 6-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C17H20O3S3/c1-2-19-16(18)6-4-3-5-11-20-14-9-7-13(8-10-14)15-12-17(21)23-22-15/h7-10,12H,2-6,11H2,1H3
InChIKeyWRWBWPVFXLUHKR-UHFFFAOYSA-N
MW368.55 g/mol
LogP5.71
Rot. Bonds9

About ethyl 6-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]hexanoate

ethyl 6-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]hexanoate (PubChem CID 155531720) has the molecular formula C17H20O3S3 and a molecular weight of 368.55 g/mol. Its IUPAC name is ethyl 6-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]hexanoate
PubChem CID155531720
Molecular FormulaC17H20O3S3
Molecular Weight368.55 g/mol
Exact Mass368.06
IUPAC Nameethyl 6-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C17H20O3S3/c1-2-19-16(18)6-4-3-5-11-20-14-9-7-13(8-10-14)15-12-17(21)23-22-15/h7-10,12H,2-6,11H2,1H3
InChIKeyWRWBWPVFXLUHKR-UHFFFAOYSA-N
XLogP5.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.55
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(8-bromooctoxy)phenyl]dithiole-3-thione
CID 141447407
N-phenyl-5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanamide
CID 46906239
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
ethyl 6-(4-tert-butylphenoxy)hexanoate
CID 59210875
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585
ethyl 3-[4-(4-bromophenyl)phenoxy]propanoate
CID 43365328
[8-oxo-8-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]octyl]-triphenylphosphanium bromide
CID 71549015
ethyl 9-(3-bromo-2-methylphenoxy)nonanoate
CID 170321461
4-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]butyl 2-(pyridine-3-carbonylamino)acetate
CID 132578450

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]hexanoate?
The IUPAC name of ethyl 6-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]hexanoate (CID 155531720) is ethyl 6-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]hexanoate?
The canonical SMILES for ethyl 6-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]hexanoate is CCOC(=O)CCCCCOc1ccc(-c2cc(=S)ss2)cc1.
What is the InChIKey of ethyl 6-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]hexanoate?
The InChIKey is WRWBWPVFXLUHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S3/c1-2-19-16(18)6-4-3-5-11-20-14-9-7-13(8-10-14)15-12-17(21)23-22-15/h7-10,12H,2-6,11H2,1H3.
What are the key properties of ethyl 6-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]hexanoate?
ethyl 6-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]hexanoate has a molecular weight of 368.55 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]hexanoate is sourced from PubChem (CID 155531720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).