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

C22H20N2O7S3 — CID 90323488

IUPAC[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-(dimethylamino)-2-(4-nitrooxybutanoyloxy)benzoate
SMILESCN(C)c1ccc(OC(=O)CCCO[N+](=O)[O-])c(C(=O)Oc2ccc(-c3cc(=S)ss3)cc2)c1
InChIInChI=1S/C22H20N2O7S3/c1-23(2)15-7-10-18(31-20(25)4-3-11-29-24(27)28)17(12-15)22(26)30-16-8-5-14(6-9-16)19-13-21(32)34-33-19/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeySURSCMVHUPJRAC-UHFFFAOYSA-N
MW520.61 g/mol
LogP5.39
Rot. Bonds10

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

[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-(dimethylamino)-2-(4-nitrooxybutanoyloxy)benzoate (PubChem CID 90323488) has the molecular formula C22H20N2O7S3 and a molecular weight of 520.61 g/mol. Its IUPAC name is [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-(dimethylamino)-2-(4-nitrooxybutanoyloxy)benzoate.

Molecular Properties

Compound Name[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-(dimethylamino)-2-(4-nitrooxybutanoyloxy)benzoate
PubChem CID90323488
Molecular FormulaC22H20N2O7S3
Molecular Weight520.61 g/mol
Exact Mass520.04
IUPAC Name[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-(dimethylamino)-2-(4-nitrooxybutanoyloxy)benzoate
SMILESCN(C)c1ccc(OC(=O)CCCO[N+](=O)[O-])c(C(=O)Oc2ccc(-c3cc(=S)ss3)cc2)c1
InChIInChI=1S/C22H20N2O7S3/c1-23(2)15-7-10-18(31-20(25)4-3-11-29-24(27)28)17(12-15)22(26)30-16-8-5-14(6-9-16)19-13-21(32)34-33-19/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeySURSCMVHUPJRAC-UHFFFAOYSA-N
XLogP5.39
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-(5-sulfanylidenedithiol-3-yl)phenyl] 5-chloro-2-(4-nitrooxybutanoyloxy)benzoate
CID 122190296
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-amino-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323304
phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate
CID 122583362
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[(4-fluorophenyl)carbamoylamino]-2-(4-nitrooxybutanoyloxy)benzoate
CID 127053234
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-(4-nitrooxybutoxy)benzoate
CID 118597519
4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate
CID 90323322
[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-(5-sulfanylidenedithiol-3-yl)phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate
CID 90323350
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)-5-(2-oxohexyl)benzoate
CID 158156431
4-nitrooxybutyl 2-acetyloxy-4-[[4-(5-sulfanylidenedithiol-3-yl)phenyl]diazenyl]benzoate
CID 90323376
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-phenylbutanoate
CID 42642261

Frequently Asked Questions

What is the IUPAC name of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-(dimethylamino)-2-(4-nitrooxybutanoyloxy)benzoate?
The IUPAC name of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-(dimethylamino)-2-(4-nitrooxybutanoyloxy)benzoate (CID 90323488) is [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-(dimethylamino)-2-(4-nitrooxybutanoyloxy)benzoate.
What is the SMILES notation for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-(dimethylamino)-2-(4-nitrooxybutanoyloxy)benzoate?
The canonical SMILES for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-(dimethylamino)-2-(4-nitrooxybutanoyloxy)benzoate is CN(C)c1ccc(OC(=O)CCCO[N+](=O)[O-])c(C(=O)Oc2ccc(-c3cc(=S)ss3)cc2)c1.
What is the InChIKey of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-(dimethylamino)-2-(4-nitrooxybutanoyloxy)benzoate?
The InChIKey is SURSCMVHUPJRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O7S3/c1-23(2)15-7-10-18(31-20(25)4-3-11-29-24(27)28)17(12-15)22(26)30-16-8-5-14(6-9-16)19-13-21(32)34-33-19/h5-10,12-13H,3-4,11H2,1-2H3.
What are the key properties of [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-(dimethylamino)-2-(4-nitrooxybutanoyloxy)benzoate?
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-(dimethylamino)-2-(4-nitrooxybutanoyloxy)benzoate has a molecular weight of 520.61 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-(dimethylamino)-2-(4-nitrooxybutanoyloxy)benzoate is sourced from PubChem (CID 90323488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).