2,4-dinitro-6-phenylsulfanylaniline

C12H9N3O4S — CID 11066228

IUPAC2,4-dinitro-6-phenylsulfanylaniline
SMILESNc1c(Sc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O4S/c13-12-10(15(18)19)6-8(14(16)17)7-11(12)20-9-4-2-1-3-5-9/h1-7H,13H2
InChIKeyKFQVDIHNJYFNSM-UHFFFAOYSA-N
MW291.29 g/mol
LogP3.24
Rot. Bonds4

About 2,4-dinitro-6-phenylsulfanylaniline

2,4-dinitro-6-phenylsulfanylaniline (PubChem CID 11066228) has the molecular formula C12H9N3O4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 2,4-dinitro-6-phenylsulfanylaniline.

Molecular Properties

Compound Name2,4-dinitro-6-phenylsulfanylaniline
PubChem CID11066228
Molecular FormulaC12H9N3O4S
Molecular Weight291.29 g/mol
Exact Mass291.03
IUPAC Name2,4-dinitro-6-phenylsulfanylaniline
SMILESNc1c(Sc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O4S/c13-12-10(15(18)19)6-8(14(16)17)7-11(12)20-9-4-2-1-3-5-9/h1-7H,13H2
InChIKeyKFQVDIHNJYFNSM-UHFFFAOYSA-N
XLogP3.24
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

4-chloro-2-nitro-5-phenylsulfanylaniline
CID 13166638
4-nitro-2-phenylsulfanylbenzonitrile
CID 10332630
2-(4-bromophenyl)sulfanyl-4-nitroaniline
CID 71505418
2-bromo-3-methyl-1-nitro-4-phenylsulfanylbenzene
CID 167576876
3-methyl-9-nitro-6-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine
CID 23462870
1-(3-nitro-4-phenylsulfanylphenyl)ethanol
CID 63813968
5-phenylsulfanylbenzene-1,2,3,4-tetramine
CID 139667343
aniline;1-bromo-3,5-dinitrobenzene
CID 175293083
1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene
CID 3090660
benzene;2-chloro-1,3,5-trinitrobenzene
CID 160949015
6-nitro-1-phenyl-4-phenylsulfanylindazole-3-carbaldehyde
CID 12023038
3-(3-bromophenyl)sulfanyl-5-nitroaniline
CID 80889044

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-6-phenylsulfanylaniline?
The IUPAC name of 2,4-dinitro-6-phenylsulfanylaniline (CID 11066228) is 2,4-dinitro-6-phenylsulfanylaniline.
What is the SMILES notation for 2,4-dinitro-6-phenylsulfanylaniline?
The canonical SMILES for 2,4-dinitro-6-phenylsulfanylaniline is Nc1c(Sc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2,4-dinitro-6-phenylsulfanylaniline?
The InChIKey is KFQVDIHNJYFNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4S/c13-12-10(15(18)19)6-8(14(16)17)7-11(12)20-9-4-2-1-3-5-9/h1-7H,13H2.
What are the key properties of 2,4-dinitro-6-phenylsulfanylaniline?
2,4-dinitro-6-phenylsulfanylaniline has a molecular weight of 291.29 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-6-phenylsulfanylaniline is sourced from PubChem (CID 11066228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).