2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene;ethane;methane

C17H23NO2S — CID 145260631

IUPAC2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene;ethane;methane
SMILESC.CC.Cc1ccc(Sc2ccccc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C14H13NO2S.C2H6.CH4/c1-10-7-8-13(11(2)9-10)18-14-6-4-3-5-12(14)15(16)17;1-2;/h3-9H,1-2H3;1-2H3;1H4
InChIKeyDJYFKUOOQKNCFY-UHFFFAOYSA-N
MW305.44 g/mol
LogP6.03
Rot. Bonds3

About 2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene;ethane;methane

2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene;ethane;methane (PubChem CID 145260631) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene;ethane;methane.

Molecular Properties

Compound Name2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene;ethane;methane
PubChem CID145260631
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene;ethane;methane
SMILESC.CC.Cc1ccc(Sc2ccccc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C14H13NO2S.C2H6.CH4/c1-10-7-8-13(11(2)9-10)18-14-6-4-3-5-12(14)15(16)17;1-2;/h3-9H,1-2H3;1-2H3;1H4
InChIKeyDJYFKUOOQKNCFY-UHFFFAOYSA-N
XLogP6.03
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.44
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyl-2-nitrophenyl)sulfanylphenol
CID 62027442
2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene
CID 112786293
2,4-dimethyl-1-(2-methylphenyl)sulfanylbenzene
CID 18738941
4-methyl-1-(2-methylsulfonylphenyl)sulfanyl-2-nitrobenzene
CID 133389738
4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid
CID 1249086
1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene
CID 54456193
N'-hydroxy-4-(2-methylphenyl)sulfanyl-3-nitrobenzenecarboximidamide
CID 76935026
1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene
CID 62690853
N-(2-nitrophenyl)sulfanyl-1,1-bis(2,4,6-trimethylphenyl)methanimine
CID 71382967
(1R)-1-[2-(2-nitrophenyl)sulfanylphenyl]ethanol
CID 55240820
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]ethanone
CID 14797593
4-(2,5-dimethylphenyl)sulfanyl-3-nitrobenzaldehyde
CID 9112021

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene;ethane;methane?
The IUPAC name of 2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene;ethane;methane (CID 145260631) is 2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene;ethane;methane.
What is the SMILES notation for 2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene;ethane;methane?
The canonical SMILES for 2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene;ethane;methane is C.CC.Cc1ccc(Sc2ccccc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of 2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene;ethane;methane?
The InChIKey is DJYFKUOOQKNCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S.C2H6.CH4/c1-10-7-8-13(11(2)9-10)18-14-6-4-3-5-12(14)15(16)17;1-2;/h3-9H,1-2H3;1-2H3;1H4.
What are the key properties of 2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene;ethane;methane?
2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene;ethane;methane has a molecular weight of 305.44 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene;ethane;methane is sourced from PubChem (CID 145260631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).