2,6-dichloro-N-(4-methylsulfanylbutyl)-4-nitroaniline

C11H14Cl2N2O2S — CID 106891691

IUPAC2,6-dichloro-N-(4-methylsulfanylbutyl)-4-nitroaniline
SMILESCSCCCCNc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H14Cl2N2O2S/c1-18-5-3-2-4-14-11-9(12)6-8(15(16)17)7-10(11)13/h6-7,14H,2-5H2,1H3
InChIKeyUEHARVNILKEKEL-UHFFFAOYSA-N
MW309.22 g/mol
LogP4.46
Rot. Bonds7

About 2,6-dichloro-N-(4-methylsulfanylbutyl)-4-nitroaniline

2,6-dichloro-N-(4-methylsulfanylbutyl)-4-nitroaniline (PubChem CID 106891691) has the molecular formula C11H14Cl2N2O2S and a molecular weight of 309.22 g/mol. Its IUPAC name is 2,6-dichloro-N-(4-methylsulfanylbutyl)-4-nitroaniline.

Molecular Properties

Compound Name2,6-dichloro-N-(4-methylsulfanylbutyl)-4-nitroaniline
PubChem CID106891691
Molecular FormulaC11H14Cl2N2O2S
Molecular Weight309.22 g/mol
Exact Mass308.02
IUPAC Name2,6-dichloro-N-(4-methylsulfanylbutyl)-4-nitroaniline
SMILESCSCCCCNc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H14Cl2N2O2S/c1-18-5-3-2-4-14-11-9(12)6-8(15(16)17)7-10(11)13/h6-7,14H,2-5H2,1H3
InChIKeyUEHARVNILKEKEL-UHFFFAOYSA-N
XLogP4.46
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-chloro-N-(4-methylsulfanylbutyl)-5-nitroaniline
CID 103087579
4-bromo-2,6-dichloro-N-(4-methylsulfanylbutyl)aniline
CID 103087339
3-chloro-N-(3-methylsulfanylpropyl)-5-nitropyridin-2-amine
CID 103679906
2,3-dichloro-N-(4-methylsulfanylbutyl)-5-nitrobenzamide
CID 107189461
2,6-dichloro-N-(2-methoxyethyl)-4-nitroaniline
CID 104916965
N-(4-methylsulfanylbutyl)-2,4-dinitroaniline
CID 115637405
2,6-dichloro-N-(3-cyclopentylpropyl)-4-nitroaniline
CID 106012965
3-hydrazinyl-N-(3-methylsulfanylpropyl)-5-nitroaniline
CID 80913011
2,6-dichloro-N-(2-ethylbutyl)-4-nitroaniline
CID 106891704
N-(4-methylsulfanylbutyl)-4-nitro-2-(trifluoromethyl)aniline
CID 115637419
3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid
CID 107190606
3-methoxy-N-(3-methylsulfanylpropyl)-5-nitroaniline
CID 80724268

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-(4-methylsulfanylbutyl)-4-nitroaniline?
The IUPAC name of 2,6-dichloro-N-(4-methylsulfanylbutyl)-4-nitroaniline (CID 106891691) is 2,6-dichloro-N-(4-methylsulfanylbutyl)-4-nitroaniline.
What is the SMILES notation for 2,6-dichloro-N-(4-methylsulfanylbutyl)-4-nitroaniline?
The canonical SMILES for 2,6-dichloro-N-(4-methylsulfanylbutyl)-4-nitroaniline is CSCCCCNc1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2,6-dichloro-N-(4-methylsulfanylbutyl)-4-nitroaniline?
The InChIKey is UEHARVNILKEKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2N2O2S/c1-18-5-3-2-4-14-11-9(12)6-8(15(16)17)7-10(11)13/h6-7,14H,2-5H2,1H3.
What are the key properties of 2,6-dichloro-N-(4-methylsulfanylbutyl)-4-nitroaniline?
2,6-dichloro-N-(4-methylsulfanylbutyl)-4-nitroaniline has a molecular weight of 309.22 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-(4-methylsulfanylbutyl)-4-nitroaniline is sourced from PubChem (CID 106891691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).