5-(3,4-dimethylphenyl)sulfanyl-2-nitroaniline

C14H14N2O2S — CID 106752181

IUPAC5-(3,4-dimethylphenyl)sulfanyl-2-nitroaniline
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])c(N)c2)cc1C
InChIInChI=1S/C14H14N2O2S/c1-9-3-4-11(7-10(9)2)19-12-5-6-14(16(17)18)13(15)8-12/h3-8H,15H2,1-2H3
InChIKeySKKKPMLPQZFVBK-UHFFFAOYSA-N
MW274.35 g/mol
LogP3.95
Rot. Bonds3

About 5-(3,4-dimethylphenyl)sulfanyl-2-nitroaniline

5-(3,4-dimethylphenyl)sulfanyl-2-nitroaniline (PubChem CID 106752181) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)sulfanyl-2-nitroaniline.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)sulfanyl-2-nitroaniline
PubChem CID106752181
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name5-(3,4-dimethylphenyl)sulfanyl-2-nitroaniline
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])c(N)c2)cc1C
InChIInChI=1S/C14H14N2O2S/c1-9-3-4-11(7-10(9)2)19-12-5-6-14(16(17)18)13(15)8-12/h3-8H,15H2,1-2H3
InChIKeySKKKPMLPQZFVBK-UHFFFAOYSA-N
XLogP3.95
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.95
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-(4-fluorophenyl)sulfanyl-2-nitroaniline
CID 22180725
5-(3-chlorophenyl)sulfanyl-2-nitroaniline
CID 106752211
5-(1-methyltetrazol-5-yl)sulfanyl-2-nitroaniline
CID 106752169
5-(2,5-difluorophenyl)sulfanyl-2-nitroaniline
CID 106752195
5-(2,5-dichlorophenyl)sulfanyl-2-nitroaniline
CID 106752170
5-(3-methoxypropylsulfanyl)-2-nitroaniline
CID 106752228
5-(1,3-benzothiazol-2-ylsulfanyl)-2-nitroaniline
CID 13458466
3-methyl-6-nitrobenzene-1,2-diamine
CID 54544550
3-amino-4-nitrophenol;ethane
CID 142035460
1-(3,4-dimethylphenyl)sulfanyl-3-fluoro-2-nitrobenzene
CID 63402216
N-methyl-N-(4-methyl-3-nitrophenyl)sulfanylmethanamine
CID 143565858
1,2-dimethyl-4-[4-(4-methylphenyl)sulfanylphenyl]sulfanylbenzene
CID 135192592

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)sulfanyl-2-nitroaniline?
The IUPAC name of 5-(3,4-dimethylphenyl)sulfanyl-2-nitroaniline (CID 106752181) is 5-(3,4-dimethylphenyl)sulfanyl-2-nitroaniline.
What is the SMILES notation for 5-(3,4-dimethylphenyl)sulfanyl-2-nitroaniline?
The canonical SMILES for 5-(3,4-dimethylphenyl)sulfanyl-2-nitroaniline is Cc1ccc(Sc2ccc([N+](=O)[O-])c(N)c2)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)sulfanyl-2-nitroaniline?
The InChIKey is SKKKPMLPQZFVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-9-3-4-11(7-10(9)2)19-12-5-6-14(16(17)18)13(15)8-12/h3-8H,15H2,1-2H3.
What are the key properties of 5-(3,4-dimethylphenyl)sulfanyl-2-nitroaniline?
5-(3,4-dimethylphenyl)sulfanyl-2-nitroaniline has a molecular weight of 274.35 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)sulfanyl-2-nitroaniline is sourced from PubChem (CID 106752181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).