4-(2,2-dimethylpropylsulfinyl)aniline;1-(2,2-dimethylpropylsulfinyl)-4-nitrobenzene;methane

C23H36N2O4S2 — CID 167594513

IUPAC4-(2,2-dimethylpropylsulfinyl)aniline;1-(2,2-dimethylpropylsulfinyl)-4-nitrobenzene;methane
SMILESC.CC(C)(C)CS(=O)c1ccc(N)cc1.CC(C)(C)CS(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15NO3S.C11H17NOS.CH4/c1-11(2,3)8-16(15)10-6-4-9(5-7-10)12(13)14;1-11(2,3)8-14(13)10-6-4-9(12)5-7-10;/h4-7H,8H2,1-3H3;4-7H,8,12H2,1-3H3;1H4
InChIKeyIWINUVFQTDWJCI-UHFFFAOYSA-N
MW468.69 g/mol
LogP5.81
Rot. Bonds5

About 4-(2,2-dimethylpropylsulfinyl)aniline;1-(2,2-dimethylpropylsulfinyl)-4-nitrobenzene;methane

4-(2,2-dimethylpropylsulfinyl)aniline;1-(2,2-dimethylpropylsulfinyl)-4-nitrobenzene;methane (PubChem CID 167594513) has the molecular formula C23H36N2O4S2 and a molecular weight of 468.69 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylsulfinyl)aniline;1-(2,2-dimethylpropylsulfinyl)-4-nitrobenzene;methane.

Molecular Properties

Compound Name4-(2,2-dimethylpropylsulfinyl)aniline;1-(2,2-dimethylpropylsulfinyl)-4-nitrobenzene;methane
PubChem CID167594513
Molecular FormulaC23H36N2O4S2
Molecular Weight468.69 g/mol
Exact Mass468.21
IUPAC Name4-(2,2-dimethylpropylsulfinyl)aniline;1-(2,2-dimethylpropylsulfinyl)-4-nitrobenzene;methane
SMILESC.CC(C)(C)CS(=O)c1ccc(N)cc1.CC(C)(C)CS(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15NO3S.C11H17NOS.CH4/c1-11(2,3)8-16(15)10-6-4-9(5-7-10)12(13)14;1-11(2,3)8-14(13)10-6-4-9(12)5-7-10;/h4-7H,8H2,1-3H3;4-7H,8,12H2,1-3H3;1H4
InChIKeyIWINUVFQTDWJCI-UHFFFAOYSA-N
XLogP5.81
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.69
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 4-(2,2-dimethylpropylsulfinyl)aniline;1-(2,2-dimethylpropylsulfinyl)-4-nitrobenzene;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methanamine;4-nitroaniline
CID 22708932
sodium;hydride;4-nitroaniline
CID 174897540
molecular nitrogen;4-nitroaniline;hydrochloride
CID 175091269
1-[(R)-butylsulfinyl]-4-nitrobenzene
CID 124629789
1-butylsulfinyl-4-nitrobenzene
CID 12617400
1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline
CID 162034271
iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene)
CID 160667909
3-methoxy-5-[(4-nitrophenyl)sulfinylmethyl]aniline
CID 81145310
4-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline
CID 115981212
4-nitroaniline;perchloric acid
CID 86177986
dihydroxy(oxo)phosphanium;4-nitroaniline
CID 174379615
arsoric acid;tris(4-nitroaniline)
CID 175201940

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropylsulfinyl)aniline;1-(2,2-dimethylpropylsulfinyl)-4-nitrobenzene;methane?
The IUPAC name of 4-(2,2-dimethylpropylsulfinyl)aniline;1-(2,2-dimethylpropylsulfinyl)-4-nitrobenzene;methane (CID 167594513) is 4-(2,2-dimethylpropylsulfinyl)aniline;1-(2,2-dimethylpropylsulfinyl)-4-nitrobenzene;methane.
What is the SMILES notation for 4-(2,2-dimethylpropylsulfinyl)aniline;1-(2,2-dimethylpropylsulfinyl)-4-nitrobenzene;methane?
The canonical SMILES for 4-(2,2-dimethylpropylsulfinyl)aniline;1-(2,2-dimethylpropylsulfinyl)-4-nitrobenzene;methane is C.CC(C)(C)CS(=O)c1ccc(N)cc1.CC(C)(C)CS(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(2,2-dimethylpropylsulfinyl)aniline;1-(2,2-dimethylpropylsulfinyl)-4-nitrobenzene;methane?
The InChIKey is IWINUVFQTDWJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S.C11H17NOS.CH4/c1-11(2,3)8-16(15)10-6-4-9(5-7-10)12(13)14;1-11(2,3)8-14(13)10-6-4-9(12)5-7-10;/h4-7H,8H2,1-3H3;4-7H,8,12H2,1-3H3;1H4.
What are the key properties of 4-(2,2-dimethylpropylsulfinyl)aniline;1-(2,2-dimethylpropylsulfinyl)-4-nitrobenzene;methane?
4-(2,2-dimethylpropylsulfinyl)aniline;1-(2,2-dimethylpropylsulfinyl)-4-nitrobenzene;methane has a molecular weight of 468.69 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropylsulfinyl)aniline;1-(2,2-dimethylpropylsulfinyl)-4-nitrobenzene;methane is sourced from PubChem (CID 167594513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).