2-[5-(2-aminophenyl)sulfanyl-3,4-dinitrothiophen-2-yl]sulfanylaniline

C16H12N4O4S3 — CID 87455369

IUPAC2-[5-(2-aminophenyl)sulfanyl-3,4-dinitrothiophen-2-yl]sulfanylaniline
SMILESNc1ccccc1Sc1sc(Sc2ccccc2N)c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C16H12N4O4S3/c17-9-5-1-3-7-11(9)25-15-13(19(21)22)14(20(23)24)16(27-15)26-12-8-4-2-6-10(12)18/h1-8H,17-18H2
InChIKeyLCZVHAUVBJDXNG-UHFFFAOYSA-N
MW420.50 g/mol
LogP5.03
Rot. Bonds6

About 2-[5-(2-aminophenyl)sulfanyl-3,4-dinitrothiophen-2-yl]sulfanylaniline

2-[5-(2-aminophenyl)sulfanyl-3,4-dinitrothiophen-2-yl]sulfanylaniline (PubChem CID 87455369) has the molecular formula C16H12N4O4S3 and a molecular weight of 420.50 g/mol. Its IUPAC name is 2-[5-(2-aminophenyl)sulfanyl-3,4-dinitrothiophen-2-yl]sulfanylaniline.

Molecular Properties

Compound Name2-[5-(2-aminophenyl)sulfanyl-3,4-dinitrothiophen-2-yl]sulfanylaniline
PubChem CID87455369
Molecular FormulaC16H12N4O4S3
Molecular Weight420.50 g/mol
Exact Mass420.00
IUPAC Name2-[5-(2-aminophenyl)sulfanyl-3,4-dinitrothiophen-2-yl]sulfanylaniline
SMILESNc1ccccc1Sc1sc(Sc2ccccc2N)c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C16H12N4O4S3/c17-9-5-1-3-7-11(9)25-15-13(19(21)22)14(20(23)24)16(27-15)26-12-8-4-2-6-10(12)18/h1-8H,17-18H2
InChIKeyLCZVHAUVBJDXNG-UHFFFAOYSA-N
XLogP5.03
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.50
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-aminophenyl)sulfanyl-3,4-dinitrothiophen-2-yl]sulfanylaniline?
The IUPAC name of 2-[5-(2-aminophenyl)sulfanyl-3,4-dinitrothiophen-2-yl]sulfanylaniline (CID 87455369) is 2-[5-(2-aminophenyl)sulfanyl-3,4-dinitrothiophen-2-yl]sulfanylaniline.
What is the SMILES notation for 2-[5-(2-aminophenyl)sulfanyl-3,4-dinitrothiophen-2-yl]sulfanylaniline?
The canonical SMILES for 2-[5-(2-aminophenyl)sulfanyl-3,4-dinitrothiophen-2-yl]sulfanylaniline is Nc1ccccc1Sc1sc(Sc2ccccc2N)c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 2-[5-(2-aminophenyl)sulfanyl-3,4-dinitrothiophen-2-yl]sulfanylaniline?
The InChIKey is LCZVHAUVBJDXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4S3/c17-9-5-1-3-7-11(9)25-15-13(19(21)22)14(20(23)24)16(27-15)26-12-8-4-2-6-10(12)18/h1-8H,17-18H2.
What are the key properties of 2-[5-(2-aminophenyl)sulfanyl-3,4-dinitrothiophen-2-yl]sulfanylaniline?
2-[5-(2-aminophenyl)sulfanyl-3,4-dinitrothiophen-2-yl]sulfanylaniline has a molecular weight of 420.50 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-aminophenyl)sulfanyl-3,4-dinitrothiophen-2-yl]sulfanylaniline is sourced from PubChem (CID 87455369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).