2-(3,4-dinitro-5-phenylsulfanylthiophen-2-yl)sulfanylaniline

C16H11N3O4S3 — CID 141176445

IUPAC2-(3,4-dinitro-5-phenylsulfanylthiophen-2-yl)sulfanylaniline
SMILESNc1ccccc1Sc1sc(Sc2ccccc2)c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C16H11N3O4S3/c17-11-8-4-5-9-12(11)25-16-14(19(22)23)13(18(20)21)15(26-16)24-10-6-2-1-3-7-10/h1-9H,17H2
InChIKeyOXJCCPNODSZBNK-UHFFFAOYSA-N
MW405.48 g/mol
LogP5.45
Rot. Bonds6

About 2-(3,4-dinitro-5-phenylsulfanylthiophen-2-yl)sulfanylaniline

2-(3,4-dinitro-5-phenylsulfanylthiophen-2-yl)sulfanylaniline (PubChem CID 141176445) has the molecular formula C16H11N3O4S3 and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-(3,4-dinitro-5-phenylsulfanylthiophen-2-yl)sulfanylaniline.

Molecular Properties

Compound Name2-(3,4-dinitro-5-phenylsulfanylthiophen-2-yl)sulfanylaniline
PubChem CID141176445
Molecular FormulaC16H11N3O4S3
Molecular Weight405.48 g/mol
Exact Mass404.99
IUPAC Name2-(3,4-dinitro-5-phenylsulfanylthiophen-2-yl)sulfanylaniline
SMILESNc1ccccc1Sc1sc(Sc2ccccc2)c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C16H11N3O4S3/c17-11-8-4-5-9-12(11)25-16-14(19(22)23)13(18(20)21)15(26-16)24-10-6-2-1-3-7-10/h1-9H,17H2
InChIKeyOXJCCPNODSZBNK-UHFFFAOYSA-N
XLogP5.45
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3,4-dinitro-5-phenylsulfanylthiophen-2-yl)sulfanylaniline?
The IUPAC name of 2-(3,4-dinitro-5-phenylsulfanylthiophen-2-yl)sulfanylaniline (CID 141176445) is 2-(3,4-dinitro-5-phenylsulfanylthiophen-2-yl)sulfanylaniline.
What is the SMILES notation for 2-(3,4-dinitro-5-phenylsulfanylthiophen-2-yl)sulfanylaniline?
The canonical SMILES for 2-(3,4-dinitro-5-phenylsulfanylthiophen-2-yl)sulfanylaniline is Nc1ccccc1Sc1sc(Sc2ccccc2)c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 2-(3,4-dinitro-5-phenylsulfanylthiophen-2-yl)sulfanylaniline?
The InChIKey is OXJCCPNODSZBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4S3/c17-11-8-4-5-9-12(11)25-16-14(19(22)23)13(18(20)21)15(26-16)24-10-6-2-1-3-7-10/h1-9H,17H2.
What are the key properties of 2-(3,4-dinitro-5-phenylsulfanylthiophen-2-yl)sulfanylaniline?
2-(3,4-dinitro-5-phenylsulfanylthiophen-2-yl)sulfanylaniline has a molecular weight of 405.48 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dinitro-5-phenylsulfanylthiophen-2-yl)sulfanylaniline is sourced from PubChem (CID 141176445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).