2-iodo-N-(2-nitrophenyl)sulfanylaniline

C12H9IN2O2S — CID 91134884

IUPAC2-iodo-N-(2-nitrophenyl)sulfanylaniline
SMILESO=[N+]([O-])c1ccccc1SNc1ccccc1I
InChIInChI=1S/C12H9IN2O2S/c13-9-5-1-2-6-10(9)14-18-12-8-4-3-7-11(12)15(16)17/h1-8,14H
InChIKeyDSPWVJBRAZCBIW-UHFFFAOYSA-N
MW372.19 g/mol
LogP4.32
Rot. Bonds4

About 2-iodo-N-(2-nitrophenyl)sulfanylaniline

2-iodo-N-(2-nitrophenyl)sulfanylaniline (PubChem CID 91134884) has the molecular formula C12H9IN2O2S and a molecular weight of 372.19 g/mol. Its IUPAC name is 2-iodo-N-(2-nitrophenyl)sulfanylaniline.

Molecular Properties

Compound Name2-iodo-N-(2-nitrophenyl)sulfanylaniline
PubChem CID91134884
Molecular FormulaC12H9IN2O2S
Molecular Weight372.19 g/mol
Exact Mass371.94
IUPAC Name2-iodo-N-(2-nitrophenyl)sulfanylaniline
SMILESO=[N+]([O-])c1ccccc1SNc1ccccc1I
InChIInChI=1S/C12H9IN2O2S/c13-9-5-1-2-6-10(9)14-18-12-8-4-3-7-11(12)15(16)17/h1-8,14H
InChIKeyDSPWVJBRAZCBIW-UHFFFAOYSA-N
XLogP4.32
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.19
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-N-(2-nitrophenyl)sulfanylaniline
CID 19167896
5-chloro-2-methoxy-N-(2-nitrophenyl)sulfanylaniline
CID 2315904
4-ethoxy-N-(2-nitrophenyl)sulfanylaniline
CID 728485
2-[(2-iodophenyl)carbamoyl]-6-nitrobenzoic acid
CID 3091451
N-(2-iodophenyl)-2-(methylamino)-3-nitrobenzamide
CID 115936457
N-(2-nitrophenyl)sulfanylpropanamide
CID 134920516
1-(difluoromethylsulfanyl)-2-nitrobenzene
CID 131851739
1-tert-butylsulfanyl-2-nitrobenzene
CID 15655967
N-[2-(difluoromethylsulfanyl)phenyl]-2-nitrobenzamide
CID 16549753
1-chloro-2-iodo-4-(2-nitrophenyl)sulfanylbenzene
CID 91875663
N-(2-nitrophenyl)thiohydroxylamine
CID 59024861
N-(2-nitrophenyl)sulfanylphenoxathiin-2-amine
CID 3009179

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-(2-nitrophenyl)sulfanylaniline?
The IUPAC name of 2-iodo-N-(2-nitrophenyl)sulfanylaniline (CID 91134884) is 2-iodo-N-(2-nitrophenyl)sulfanylaniline.
What is the SMILES notation for 2-iodo-N-(2-nitrophenyl)sulfanylaniline?
The canonical SMILES for 2-iodo-N-(2-nitrophenyl)sulfanylaniline is O=[N+]([O-])c1ccccc1SNc1ccccc1I.
What is the InChIKey of 2-iodo-N-(2-nitrophenyl)sulfanylaniline?
The InChIKey is DSPWVJBRAZCBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN2O2S/c13-9-5-1-2-6-10(9)14-18-12-8-4-3-7-11(12)15(16)17/h1-8,14H.
What are the key properties of 2-iodo-N-(2-nitrophenyl)sulfanylaniline?
2-iodo-N-(2-nitrophenyl)sulfanylaniline has a molecular weight of 372.19 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-(2-nitrophenyl)sulfanylaniline is sourced from PubChem (CID 91134884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).