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

C20H16N2O7S3 — CID 90323304

IUPAC[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-amino-2-(4-nitrooxybutanoyloxy)benzoate
SMILESNc1ccc(C(=O)Oc2ccc(-c3cc(=S)ss3)cc2)c(OC(=O)CCCO[N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O7S3/c21-13-5-8-15(16(10-13)29-18(23)2-1-9-27-22(25)26)20(24)28-14-6-3-12(4-7-14)17-11-19(30)32-31-17/h3-8,10-11H,1-2,9,21H2
InChIKeyZYWJQBSNICUXEA-UHFFFAOYSA-N
MW492.56 g/mol
LogP4.90
Rot. Bonds9

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

[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-amino-2-(4-nitrooxybutanoyloxy)benzoate (PubChem CID 90323304) has the molecular formula C20H16N2O7S3 and a molecular weight of 492.56 g/mol. Its IUPAC name is [4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-amino-2-(4-nitrooxybutanoyloxy)benzoate.

Molecular Properties

Compound Name[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-amino-2-(4-nitrooxybutanoyloxy)benzoate
PubChem CID90323304
Molecular FormulaC20H16N2O7S3
Molecular Weight492.56 g/mol
Exact Mass492.01
IUPAC Name[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-amino-2-(4-nitrooxybutanoyloxy)benzoate
SMILESNc1ccc(C(=O)Oc2ccc(-c3cc(=S)ss3)cc2)c(OC(=O)CCCO[N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O7S3/c21-13-5-8-15(16(10-13)29-18(23)2-1-9-27-22(25)26)20(24)28-14-6-3-12(4-7-14)17-11-19(30)32-31-17/h3-8,10-11H,1-2,9,21H2
InChIKeyZYWJQBSNICUXEA-UHFFFAOYSA-N
XLogP4.90
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate
CID 122583362
[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] 2-(4-nitrooxybutoxy)benzoate
CID 118597519
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[(4-fluorophenyl)carbamoylamino]-2-(4-nitrooxybutanoyloxy)benzoate
CID 127053234
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate
CID 90323350
4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate
CID 90323322
4-nitrooxybutyl 2-acetyloxy-4-[[4-(5-sulfanylidenedithiol-3-yl)phenyl]diazenyl]benzoate
CID 90323376
[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
(4-carbamothioylphenyl) 4-(4-nitrooxybutanoylamino)-2-(4-nitrooxybutanoyloxy)benzoate
CID 144534553
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetaldehyde;[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-methoxy-2-(4-nitrooxybutanoyloxy)benzoate
CID 144534601
(4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-4-(pentanoylamino)benzoate
CID 90323546

Frequently Asked Questions

What is the IUPAC name of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-amino-2-(4-nitrooxybutanoyloxy)benzoate?
The IUPAC name of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-amino-2-(4-nitrooxybutanoyloxy)benzoate (CID 90323304) is [4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-amino-2-(4-nitrooxybutanoyloxy)benzoate.
What is the SMILES notation for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-amino-2-(4-nitrooxybutanoyloxy)benzoate?
The canonical SMILES for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-amino-2-(4-nitrooxybutanoyloxy)benzoate is Nc1ccc(C(=O)Oc2ccc(-c3cc(=S)ss3)cc2)c(OC(=O)CCCO[N+](=O)[O-])c1.
What is the InChIKey of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-amino-2-(4-nitrooxybutanoyloxy)benzoate?
The InChIKey is ZYWJQBSNICUXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O7S3/c21-13-5-8-15(16(10-13)29-18(23)2-1-9-27-22(25)26)20(24)28-14-6-3-12(4-7-14)17-11-19(30)32-31-17/h3-8,10-11H,1-2,9,21H2.
What are the key properties of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-amino-2-(4-nitrooxybutanoyloxy)benzoate?
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-amino-2-(4-nitrooxybutanoyloxy)benzoate has a molecular weight of 492.56 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-amino-2-(4-nitrooxybutanoyloxy)benzoate is sourced from PubChem (CID 90323304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).