[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(4-nitrooxybutoxy)benzoate

C20H17NO6S3 — CID 118597519

IUPAC[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(4-nitrooxybutoxy)benzoate
SMILESO=C(Oc1ccc(-c2cc(=S)ss2)cc1)c1ccccc1OCCCCO[N+](=O)[O-]
InChIInChI=1S/C20H17NO6S3/c22-20(27-15-9-7-14(8-10-15)18-13-19(28)30-29-18)16-5-1-2-6-17(16)25-11-3-4-12-26-21(23)24/h1-2,5-10,13H,3-4,11-12H2
InChIKeyWFHQNCOUOOWSPX-UHFFFAOYSA-N
MW463.56 g/mol
LogP5.79
Rot. Bonds10

About [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(4-nitrooxybutoxy)benzoate

[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(4-nitrooxybutoxy)benzoate (PubChem CID 118597519) has the molecular formula C20H17NO6S3 and a molecular weight of 463.56 g/mol. Its IUPAC name is [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(4-nitrooxybutoxy)benzoate.

Molecular Properties

Compound Name[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(4-nitrooxybutoxy)benzoate
PubChem CID118597519
Molecular FormulaC20H17NO6S3
Molecular Weight463.56 g/mol
Exact Mass463.02
IUPAC Name[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(4-nitrooxybutoxy)benzoate
SMILESO=C(Oc1ccc(-c2cc(=S)ss2)cc1)c1ccccc1OCCCCO[N+](=O)[O-]
InChIInChI=1S/C20H17NO6S3/c22-20(27-15-9-7-14(8-10-15)18-13-19(28)30-29-18)16-5-1-2-6-17(16)25-11-3-4-12-26-21(23)24/h1-2,5-10,13H,3-4,11-12H2
InChIKeyWFHQNCOUOOWSPX-UHFFFAOYSA-N
XLogP5.79
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate
CID 90323322
phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate
CID 122583362
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-amino-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323304
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-chloro-2-(4-nitrooxybutanoyloxy)benzoate
CID 122190296
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-(dimethylamino)-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323488
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[(4-fluorophenyl)carbamoylamino]-2-(4-nitrooxybutanoyloxy)benzoate
CID 127053234
4-nitrooxybutyl 2-acetyloxy-4-[[4-(5-sulfanylidenedithiol-3-yl)phenyl]diazenyl]benzoate
CID 90323376
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate
CID 90323350
2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]ethoxycarbonyloxymethyl 2-acetyloxybenzoate
CID 53391965
[4-[2-(9-bromononoxy)benzoyl]oxyphenyl] 2-(9-bromononoxy)benzoate
CID 18443744
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate
CID 144534398
N-phenyl-5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanamide
CID 46906239

Frequently Asked Questions

What is the IUPAC name of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(4-nitrooxybutoxy)benzoate?
The IUPAC name of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(4-nitrooxybutoxy)benzoate (CID 118597519) is [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(4-nitrooxybutoxy)benzoate.
What is the SMILES notation for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(4-nitrooxybutoxy)benzoate?
The canonical SMILES for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(4-nitrooxybutoxy)benzoate is O=C(Oc1ccc(-c2cc(=S)ss2)cc1)c1ccccc1OCCCCO[N+](=O)[O-].
What is the InChIKey of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(4-nitrooxybutoxy)benzoate?
The InChIKey is WFHQNCOUOOWSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6S3/c22-20(27-15-9-7-14(8-10-15)18-13-19(28)30-29-18)16-5-1-2-6-17(16)25-11-3-4-12-26-21(23)24/h1-2,5-10,13H,3-4,11-12H2.
What are the key properties of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(4-nitrooxybutoxy)benzoate?
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(4-nitrooxybutoxy)benzoate has a molecular weight of 463.56 g/mol, XLogP of 5.79, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(4-nitrooxybutoxy)benzoate is sourced from PubChem (CID 118597519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).