[2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetyl] pyridine-3-carboxylate

C17H11NO4S3 — CID 146558562

IUPAC[2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetyl] pyridine-3-carboxylate
SMILESO=C(COc1ccc(-c2cc(=S)ss2)cc1)OC(=O)c1cccnc1
InChIInChI=1S/C17H11NO4S3/c19-15(22-17(20)12-2-1-7-18-9-12)10-21-13-5-3-11(4-6-13)14-8-16(23)25-24-14/h1-9H,10H2
InChIKeyGQNOFBXZLBHDIV-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.36
Rot. Bonds5

About [2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetyl] pyridine-3-carboxylate

[2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetyl] pyridine-3-carboxylate (PubChem CID 146558562) has the molecular formula C17H11NO4S3 and a molecular weight of 389.48 g/mol. Its IUPAC name is [2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetyl] pyridine-3-carboxylate
PubChem CID146558562
Molecular FormulaC17H11NO4S3
Molecular Weight389.48 g/mol
Exact Mass388.99
IUPAC Name[2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetyl] pyridine-3-carboxylate
SMILESO=C(COc1ccc(-c2cc(=S)ss2)cc1)OC(=O)c1cccnc1
InChIInChI=1S/C17H11NO4S3/c19-15(22-17(20)12-2-1-7-18-9-12)10-21-13-5-3-11(4-6-13)14-8-16(23)25-24-14/h1-9H,10H2
InChIKeyGQNOFBXZLBHDIV-UHFFFAOYSA-N
XLogP4.36
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]butyl 2-(pyridine-3-carbonylamino)acetate
CID 132578450
azane;pyridine-3-carbonyl pyridine-3-carboxylate
CID 174932870
2-(4-chlorophenoxy)-1-pyridin-3-ylethanone
CID 86157573
ethyl 6-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]hexanoate
CID 155531720
pyridine-3-carbonyl pyrimidine-5-carboxylate
CID 144515193
pent-4-enoyl pyridine-3-carboxylate
CID 175164052
dodecanoyl pyridine-3-carboxylate
CID 23450156
[[amino(pyridin-3-yl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 3821505
N'-[2-(4-methylphenoxy)acetyl]pyridine-3-carbohydrazide
CID 839627
hex-5-enoyl pyridine-3-carboxylate
CID 175156947
hydroxycarbamoyl pyridine-3-carboxylate
CID 91185669
methyl 2-[3-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]acetate
CID 5426337

Frequently Asked Questions

What is the IUPAC name of [2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetyl] pyridine-3-carboxylate?
The IUPAC name of [2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetyl] pyridine-3-carboxylate (CID 146558562) is [2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetyl] pyridine-3-carboxylate?
The canonical SMILES for [2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetyl] pyridine-3-carboxylate is O=C(COc1ccc(-c2cc(=S)ss2)cc1)OC(=O)c1cccnc1.
What is the InChIKey of [2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetyl] pyridine-3-carboxylate?
The InChIKey is GQNOFBXZLBHDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO4S3/c19-15(22-17(20)12-2-1-7-18-9-12)10-21-13-5-3-11(4-6-13)14-8-16(23)25-24-14/h1-9H,10H2.
What are the key properties of [2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetyl] pyridine-3-carboxylate?
[2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetyl] pyridine-3-carboxylate has a molecular weight of 389.48 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetyl] pyridine-3-carboxylate is sourced from PubChem (CID 146558562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).