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

C12H9ClN2O2S — CID 80891991

IUPAC3-(3-chlorophenyl)sulfanyl-5-nitroaniline
SMILESNc1cc(Sc2cccc(Cl)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H9ClN2O2S/c13-8-2-1-3-11(4-8)18-12-6-9(14)5-10(7-12)15(16)17/h1-7H,14H2
InChIKeyBCLWAAGSXISUOX-UHFFFAOYSA-N
MW280.74 g/mol
LogP3.98
Rot. Bonds3

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

3-(3-chlorophenyl)sulfanyl-5-nitroaniline (PubChem CID 80891991) has the molecular formula C12H9ClN2O2S and a molecular weight of 280.74 g/mol. Its IUPAC name is 3-(3-chlorophenyl)sulfanyl-5-nitroaniline.

Molecular Properties

Compound Name3-(3-chlorophenyl)sulfanyl-5-nitroaniline
PubChem CID80891991
Molecular FormulaC12H9ClN2O2S
Molecular Weight280.74 g/mol
Exact Mass280.01
IUPAC Name3-(3-chlorophenyl)sulfanyl-5-nitroaniline
SMILESNc1cc(Sc2cccc(Cl)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H9ClN2O2S/c13-8-2-1-3-11(4-8)18-12-6-9(14)5-10(7-12)15(16)17/h1-7H,14H2
InChIKeyBCLWAAGSXISUOX-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

3-(3-bromophenyl)sulfanyl-5-nitroaniline
CID 80889044
5-(3-chlorophenyl)sulfanyl-2-nitroaniline
CID 106752211
3-(4-bromophenyl)sulfanyl-5-nitroaniline
CID 80893175
3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitroaniline
CID 102926909
1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene
CID 62689653
3-chloroaniline;2-chloro-4-nitroaniline
CID 159343483
3-(4-chlorophenyl)sulfanylaniline
CID 60875382
[6-(3-chlorophenyl)sulfanyl-5-nitro-2-pyridinyl]hydrazine
CID 80923607
3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid
CID 115542653
2-(3-chlorophenyl)sulfanyl-3-nitrobenzoic acid
CID 115932593
3-(3-fluorophenyl)sulfanyl-N-methyl-5-nitroaniline
CID 80894459
(4-nitrophenyl) (3-chlorophenyl)sulfanylformate
CID 44557821

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)sulfanyl-5-nitroaniline?
The IUPAC name of 3-(3-chlorophenyl)sulfanyl-5-nitroaniline (CID 80891991) is 3-(3-chlorophenyl)sulfanyl-5-nitroaniline.
What is the SMILES notation for 3-(3-chlorophenyl)sulfanyl-5-nitroaniline?
The canonical SMILES for 3-(3-chlorophenyl)sulfanyl-5-nitroaniline is Nc1cc(Sc2cccc(Cl)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-chlorophenyl)sulfanyl-5-nitroaniline?
The InChIKey is BCLWAAGSXISUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2S/c13-8-2-1-3-11(4-8)18-12-6-9(14)5-10(7-12)15(16)17/h1-7H,14H2.
What are the key properties of 3-(3-chlorophenyl)sulfanyl-5-nitroaniline?
3-(3-chlorophenyl)sulfanyl-5-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 3-(3-chlorophenyl)sulfanyl-5-nitroaniline is sourced from PubChem (CID 80891991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).