5-(3-chlorophenyl)sulfanyl-2-nitroaniline

C12H9ClN2O2S — CID 106752211

IUPAC5-(3-chlorophenyl)sulfanyl-2-nitroaniline
SMILESNc1cc(Sc2cccc(Cl)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN2O2S/c13-8-2-1-3-9(6-8)18-10-4-5-12(15(16)17)11(14)7-10/h1-7H,14H2
InChIKeyRHASIOSLMGTZAP-UHFFFAOYSA-N
MW280.74 g/mol
LogP3.98
Rot. Bonds3

About 5-(3-chlorophenyl)sulfanyl-2-nitroaniline

5-(3-chlorophenyl)sulfanyl-2-nitroaniline (PubChem CID 106752211) has the molecular formula C12H9ClN2O2S and a molecular weight of 280.74 g/mol. Its IUPAC name is 5-(3-chlorophenyl)sulfanyl-2-nitroaniline.

Molecular Properties

Compound Name5-(3-chlorophenyl)sulfanyl-2-nitroaniline
PubChem CID106752211
Molecular FormulaC12H9ClN2O2S
Molecular Weight280.74 g/mol
Exact Mass280.01
IUPAC Name5-(3-chlorophenyl)sulfanyl-2-nitroaniline
SMILESNc1cc(Sc2cccc(Cl)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN2O2S/c13-8-2-1-3-9(6-8)18-10-4-5-12(15(16)17)11(14)7-10/h1-7H,14H2
InChIKeyRHASIOSLMGTZAP-UHFFFAOYSA-N
XLogP3.98
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.74
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-(2,5-dichlorophenyl)sulfanyl-2-nitroaniline
CID 106752170
5-(4-fluorophenyl)sulfanyl-2-nitroaniline
CID 22180725
5-(3,4-dimethylphenyl)sulfanyl-2-nitroaniline
CID 106752181
3-(3-chlorophenyl)sulfanyl-5-nitroaniline
CID 80891991
[6-(3-chlorophenyl)sulfanyl-5-nitro-2-pyridinyl]hydrazine
CID 80923607
5-(2,5-difluorophenyl)sulfanyl-2-nitroaniline
CID 106752195
4-chloro-2-nitro-5-phenylsulfanylaniline
CID 13166638
2-(3-chlorophenyl)sulfanyl-3-nitrobenzoic acid
CID 115932593
5-(1,3-benzothiazol-2-ylsulfanyl)-2-nitroaniline
CID 13458466
1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene
CID 62689653
1-N-[(3-chlorophenyl)methyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
CID 106751500
4-chloro-2-nitroaniline
CID 6979

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)sulfanyl-2-nitroaniline?
The IUPAC name of 5-(3-chlorophenyl)sulfanyl-2-nitroaniline (CID 106752211) is 5-(3-chlorophenyl)sulfanyl-2-nitroaniline.
What is the SMILES notation for 5-(3-chlorophenyl)sulfanyl-2-nitroaniline?
The canonical SMILES for 5-(3-chlorophenyl)sulfanyl-2-nitroaniline is Nc1cc(Sc2cccc(Cl)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(3-chlorophenyl)sulfanyl-2-nitroaniline?
The InChIKey is RHASIOSLMGTZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2S/c13-8-2-1-3-9(6-8)18-10-4-5-12(15(16)17)11(14)7-10/h1-7H,14H2.
What are the key properties of 5-(3-chlorophenyl)sulfanyl-2-nitroaniline?
5-(3-chlorophenyl)sulfanyl-2-nitroaniline has a molecular weight of 280.74 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)sulfanyl-2-nitroaniline is sourced from PubChem (CID 106752211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).