N-(4-methylsulfanylbutyl)-2,4-dinitroaniline

C11H15N3O4S — CID 115637405

IUPACN-(4-methylsulfanylbutyl)-2,4-dinitroaniline
SMILESCSCCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4S/c1-19-7-3-2-6-12-10-5-4-9(13(15)16)8-11(10)14(17)18/h4-5,8,12H,2-3,6-7H2,1H3
InChIKeyIODZGGWWZFWOQA-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.06
Rot. Bonds8

About N-(4-methylsulfanylbutyl)-2,4-dinitroaniline

N-(4-methylsulfanylbutyl)-2,4-dinitroaniline (PubChem CID 115637405) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is N-(4-methylsulfanylbutyl)-2,4-dinitroaniline.

Molecular Properties

Compound NameN-(4-methylsulfanylbutyl)-2,4-dinitroaniline
PubChem CID115637405
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC NameN-(4-methylsulfanylbutyl)-2,4-dinitroaniline
SMILESCSCCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4S/c1-19-7-3-2-6-12-10-5-4-9(13(15)16)8-11(10)14(17)18/h4-5,8,12H,2-3,6-7H2,1H3
InChIKeyIODZGGWWZFWOQA-UHFFFAOYSA-N
XLogP3.06
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(2-methylsulfanylethyl)-2,4-dinitroaniline
CID 60632017
4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637372
2-chloro-N-(4-methylsulfanylbutyl)-5-nitroaniline
CID 103087579
N-(4-methylsulfanylbutyl)-4-nitro-2-(trifluoromethyl)aniline
CID 115637419
N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637403
N'-(2,4-dinitrophenyl)octane-1,8-diamine
CID 121482468
N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 63965253
2,4-dinitro-N-pent-4-ynylaniline
CID 103704472
N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 21209129
4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide
CID 67226820
N-[3-(2,4-dinitroanilino)propyl]methanesulfonamide
CID 36729413
2-(2,4-dinitroanilino)ethylazanium
CID 7122512

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylbutyl)-2,4-dinitroaniline?
The IUPAC name of N-(4-methylsulfanylbutyl)-2,4-dinitroaniline (CID 115637405) is N-(4-methylsulfanylbutyl)-2,4-dinitroaniline.
What is the SMILES notation for N-(4-methylsulfanylbutyl)-2,4-dinitroaniline?
The canonical SMILES for N-(4-methylsulfanylbutyl)-2,4-dinitroaniline is CSCCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methylsulfanylbutyl)-2,4-dinitroaniline?
The InChIKey is IODZGGWWZFWOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-19-7-3-2-6-12-10-5-4-9(13(15)16)8-11(10)14(17)18/h4-5,8,12H,2-3,6-7H2,1H3.
What are the key properties of N-(4-methylsulfanylbutyl)-2,4-dinitroaniline?
N-(4-methylsulfanylbutyl)-2,4-dinitroaniline has a molecular weight of 285.32 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylbutyl)-2,4-dinitroaniline is sourced from PubChem (CID 115637405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).