4,6-dichloro-3-methylsulfinyl-2-nitroaniline

C7H6Cl2N2O3S — CID 117059425

IUPAC4,6-dichloro-3-methylsulfinyl-2-nitroaniline
SMILESCS(=O)c1c(Cl)cc(Cl)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C7H6Cl2N2O3S/c1-15(14)7-4(9)2-3(8)5(10)6(7)11(12)13/h2H,10H2,1H3
InChIKeyIBANBBCEPACZGB-UHFFFAOYSA-N
MW269.11 g/mol
LogP2.22
Rot. Bonds2

About 4,6-dichloro-3-methylsulfinyl-2-nitroaniline

4,6-dichloro-3-methylsulfinyl-2-nitroaniline (PubChem CID 117059425) has the molecular formula C7H6Cl2N2O3S and a molecular weight of 269.11 g/mol. Its IUPAC name is 4,6-dichloro-3-methylsulfinyl-2-nitroaniline.

Molecular Properties

Compound Name4,6-dichloro-3-methylsulfinyl-2-nitroaniline
PubChem CID117059425
Molecular FormulaC7H6Cl2N2O3S
Molecular Weight269.11 g/mol
Exact Mass267.95
IUPAC Name4,6-dichloro-3-methylsulfinyl-2-nitroaniline
SMILESCS(=O)c1c(Cl)cc(Cl)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C7H6Cl2N2O3S/c1-15(14)7-4(9)2-3(8)5(10)6(7)11(12)13/h2H,10H2,1H3
InChIKeyIBANBBCEPACZGB-UHFFFAOYSA-N
XLogP2.22
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.11
LogP ≤ 52.22
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

4,6-dichloro-2-nitrobenzene-1,3-diamine
CID 131861506
3,4,6-trichloro-2-nitroaniline
CID 3397577
1,5-dichloro-2,3,4-trinitrobenzene
CID 172863590
3,6-dichloro-2-nitroaniline
CID 3576459
3-chloro-5-methyl-4-nitroaniline
CID 130951026
2,6-dichloro-4-nitroaniline;molecular chlorine
CID 20849384
1,5-dichloro-2-methoxy-3,4-dinitrobenzene
CID 154201735
1-(3-amino-4-chloro-2-nitrophenyl)ethanone
CID 13355782
1,2,5-trichloro-4-methyl-3-nitrobenzene
CID 71376791
2,3,5,6-tetranitrobenzene-1,4-diamine
CID 14921108
1,3-dichloro-4,5-dimethyl-2-nitrobenzene
CID 20726985
3,5-dichloro-4-nitrobenzamide
CID 121228420

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-3-methylsulfinyl-2-nitroaniline?
The IUPAC name of 4,6-dichloro-3-methylsulfinyl-2-nitroaniline (CID 117059425) is 4,6-dichloro-3-methylsulfinyl-2-nitroaniline.
What is the SMILES notation for 4,6-dichloro-3-methylsulfinyl-2-nitroaniline?
The canonical SMILES for 4,6-dichloro-3-methylsulfinyl-2-nitroaniline is CS(=O)c1c(Cl)cc(Cl)c(N)c1[N+](=O)[O-].
What is the InChIKey of 4,6-dichloro-3-methylsulfinyl-2-nitroaniline?
The InChIKey is IBANBBCEPACZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2N2O3S/c1-15(14)7-4(9)2-3(8)5(10)6(7)11(12)13/h2H,10H2,1H3.
What are the key properties of 4,6-dichloro-3-methylsulfinyl-2-nitroaniline?
4,6-dichloro-3-methylsulfinyl-2-nitroaniline has a molecular weight of 269.11 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-3-methylsulfinyl-2-nitroaniline is sourced from PubChem (CID 117059425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).