2,4-dinitro-N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline

C15H23N3O4S — CID 129155907

IUPAC2,4-dinitro-N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline
SMILESCCCCC[C@@H](CC)SCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O4S/c1-3-5-6-7-13(4-2)23-11-16-14-9-8-12(17(19)20)10-15(14)18(21)22/h8-10,13,16H,3-7,11H2,1-2H3/t13-/m1/s1
InChIKeyRCDUUCCQBLAGJF-CYBMUJFWSA-N
MW341.43 g/mol
LogP4.96
Rot. Bonds11

About 2,4-dinitro-N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline

2,4-dinitro-N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline (PubChem CID 129155907) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is 2,4-dinitro-N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline.

Molecular Properties

Compound Name2,4-dinitro-N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline
PubChem CID129155907
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name2,4-dinitro-N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline
SMILESCCCCC[C@@H](CC)SCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O4S/c1-3-5-6-7-13(4-2)23-11-16-14-9-8-12(17(19)20)10-15(14)18(21)22/h8-10,13,16H,3-7,11H2,1-2H3/t13-/m1/s1
InChIKeyRCDUUCCQBLAGJF-CYBMUJFWSA-N
XLogP4.96
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-nitro-N-[[(3S)-octan-3-yl]sulfanylmethyl]-4-(trifluoromethyl)aniline
CID 129162275
2-fluoro-N-[[(2S)-heptan-2-yl]sulfanylmethyl]-4-nitroaniline
CID 129155874
N-hexan-3-yl-2,4-dinitroaniline
CID 62045431
(2S,3S,4R)-2-(2,4-dinitroanilino)octadecane-1,3,4-triol
CID 101258986
4-(heptan-2-ylamino)-3-nitrophenol
CID 43750764
N-(2-methylsulfanylethyl)-2,4-dinitroaniline
CID 60632017
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
N-(4-methylsulfanylbutyl)-2,4-dinitroaniline
CID 115637405
1-N-(2,4-dinitrophenyl)-2-methylpropane-1,2-diamine
CID 78954587
4-methyl-2-nitro-N-nonan-2-ylaniline
CID 43718690
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
2-(2,4-dinitroanilino)acetate
CID 4738135

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline?
The IUPAC name of 2,4-dinitro-N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline (CID 129155907) is 2,4-dinitro-N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline.
What is the SMILES notation for 2,4-dinitro-N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline?
The canonical SMILES for 2,4-dinitro-N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline is CCCCC[C@@H](CC)SCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2,4-dinitro-N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline?
The InChIKey is RCDUUCCQBLAGJF-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-3-5-6-7-13(4-2)23-11-16-14-9-8-12(17(19)20)10-15(14)18(21)22/h8-10,13,16H,3-7,11H2,1-2H3/t13-/m1/s1.
What are the key properties of 2,4-dinitro-N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline?
2,4-dinitro-N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline has a molecular weight of 341.43 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline is sourced from PubChem (CID 129155907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).