4-(4-chlorophenyl)sulfanyl-3-nitroaniline

C12H9ClN2O2S — CID 15580151

IUPAC4-(4-chlorophenyl)sulfanyl-3-nitroaniline
SMILESNc1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9ClN2O2S/c13-8-1-4-10(5-2-8)18-12-6-3-9(14)7-11(12)15(16)17/h1-7H,14H2
InChIKeyVBQFTIKYNVLJJV-UHFFFAOYSA-N
MW280.74 g/mol
LogP3.98
Rot. Bonds3

About 4-(4-chlorophenyl)sulfanyl-3-nitroaniline

4-(4-chlorophenyl)sulfanyl-3-nitroaniline (PubChem CID 15580151) has the molecular formula C12H9ClN2O2S and a molecular weight of 280.74 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-3-nitroaniline.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-3-nitroaniline
PubChem CID15580151
Molecular FormulaC12H9ClN2O2S
Molecular Weight280.74 g/mol
Exact Mass280.01
IUPAC Name4-(4-chlorophenyl)sulfanyl-3-nitroaniline
SMILESNc1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9ClN2O2S/c13-8-1-4-10(5-2-8)18-12-6-3-9(14)7-11(12)15(16)17/h1-7H,14H2
InChIKeyVBQFTIKYNVLJJV-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

1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene
CID 91876729
1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
CID 91875623
4-[4-(2-aminoethyl)-2-nitrophenyl]sulfanylaniline
CID 170868573
3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]propan-1-amine
CID 170878239
1-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-N-methoxymethanimine
CID 2766462
4-(4-chlorophenyl)sulfanyl-N-cyclopropyl-3-nitrobenzamide
CID 9165629
4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol
CID 67040361
5-(4-chlorophenyl)sulfanyl-2-fluoro-4-nitrobenzoic acid
CID 104700145
3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyanoprop-2-enethioamide
CID 4974641
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline
CID 39367808
4-(4-chlorophenyl)sulfanyl-3-(difluoromethyl)aniline
CID 63735346

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-3-nitroaniline?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-3-nitroaniline (CID 15580151) is 4-(4-chlorophenyl)sulfanyl-3-nitroaniline.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-3-nitroaniline?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-3-nitroaniline is Nc1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-3-nitroaniline?
The InChIKey is VBQFTIKYNVLJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2S/c13-8-1-4-10(5-2-8)18-12-6-3-9(14)7-11(12)15(16)17/h1-7H,14H2.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-3-nitroaniline?
4-(4-chlorophenyl)sulfanyl-3-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 4-(4-chlorophenyl)sulfanyl-3-nitroaniline is sourced from PubChem (CID 15580151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).