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

C20H15N3O10S3 — CID 90323350

IUPAC[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate
SMILESNc1ccc(OC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])c(C(=O)Oc2ccc(-c3cc(=S)ss3)cc2)c1
InChIInChI=1S/C20H15N3O10S3/c21-12-3-6-16(32-18(24)8-14(33-23(28)29)10-30-22(26)27)15(7-12)20(25)31-13-4-1-11(2-5-13)17-9-19(34)36-35-17/h1-7,9,14H,8,10,21H2
InChIKeyKWJLGYYTDYZCDI-UHFFFAOYSA-N
MW553.55 g/mol
LogP4.09
Rot. Bonds11

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

[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate (PubChem CID 90323350) has the molecular formula C20H15N3O10S3 and a molecular weight of 553.55 g/mol. Its IUPAC name is [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate.

Molecular Properties

Compound Name[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate
PubChem CID90323350
Molecular FormulaC20H15N3O10S3
Molecular Weight553.55 g/mol
Exact Mass552.99
IUPAC Name[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate
SMILESNc1ccc(OC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])c(C(=O)Oc2ccc(-c3cc(=S)ss3)cc2)c1
InChIInChI=1S/C20H15N3O10S3/c21-12-3-6-16(32-18(24)8-14(33-23(28)29)10-30-22(26)27)15(7-12)20(25)31-13-4-1-11(2-5-13)17-9-19(34)36-35-17/h1-7,9,14H,8,10,21H2
InChIKeyKWJLGYYTDYZCDI-UHFFFAOYSA-N
XLogP4.09
TPSA183.36 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.55
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-amino-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323304
[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate
CID 90323399
[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-carbamothioylphenyl) 2-(3,4-dinitrooxybutanoyloxy)-5-(2-oxopropyl)benzoate
CID 161481348
4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate
CID 90323322
[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
phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate
CID 122583362
[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-ethylbenzoate
CID 158992935
[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 4-acetamido-2-(3,4-dinitrooxybutanoyloxy)benzoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 4-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-(4-nitrooxybutanoyloxy)-5-(2-oxohexyl)benzoate;[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-(4-nitrooxybutanoyloxy)-4-(pentanoylamino)benzoate
CID 160562512
[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-acetamido-2-(3,4-dinitrooxybutanoyloxy)benzoate
CID 140648945

Frequently Asked Questions

What is the IUPAC name of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate?
The IUPAC name of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate (CID 90323350) is [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate.
What is the SMILES notation for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate?
The canonical SMILES for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate is Nc1ccc(OC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])c(C(=O)Oc2ccc(-c3cc(=S)ss3)cc2)c1.
What is the InChIKey of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate?
The InChIKey is KWJLGYYTDYZCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O10S3/c21-12-3-6-16(32-18(24)8-14(33-23(28)29)10-30-22(26)27)15(7-12)20(25)31-13-4-1-11(2-5-13)17-9-19(34)36-35-17/h1-7,9,14H,8,10,21H2.
What are the key properties of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate?
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate has a molecular weight of 553.55 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate is sourced from PubChem (CID 90323350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).