4-amino-N-octylsulfanylbenzenesulfinamide;ethane;methoxymethane;propane

C21H44N2O2S2 — CID 144561358

IUPAC4-amino-N-octylsulfanylbenzenesulfinamide;ethane;methoxymethane;propane
SMILESCC.CCC.CCCCCCCCSNS(=O)c1ccc(N)cc1.COC
InChIInChI=1S/C14H24N2OS2.C3H8.C2H6O.C2H6/c1-2-3-4-5-6-7-12-18-16-19(17)14-10-8-13(15)9-11-14;2*1-3-2;1-2/h8-11,16H,2-7,12,15H2,1H3;3H2,1-2H3;1-2H3;1-2H3
InChIKeyMXTDZWGLXZYEKY-UHFFFAOYSA-N
MW420.73 g/mol
LogP6.59
Rot. Bonds10

About 4-amino-N-octylsulfanylbenzenesulfinamide;ethane;methoxymethane;propane

4-amino-N-octylsulfanylbenzenesulfinamide;ethane;methoxymethane;propane (PubChem CID 144561358) has the molecular formula C21H44N2O2S2 and a molecular weight of 420.73 g/mol. Its IUPAC name is 4-amino-N-octylsulfanylbenzenesulfinamide;ethane;methoxymethane;propane.

Molecular Properties

Compound Name4-amino-N-octylsulfanylbenzenesulfinamide;ethane;methoxymethane;propane
PubChem CID144561358
Molecular FormulaC21H44N2O2S2
Molecular Weight420.73 g/mol
Exact Mass420.28
IUPAC Name4-amino-N-octylsulfanylbenzenesulfinamide;ethane;methoxymethane;propane
SMILESCC.CCC.CCCCCCCCSNS(=O)c1ccc(N)cc1.COC
InChIInChI=1S/C14H24N2OS2.C3H8.C2H6O.C2H6/c1-2-3-4-5-6-7-12-18-16-19(17)14-10-8-13(15)9-11-14;2*1-3-2;1-2/h8-11,16H,2-7,12,15H2,1H3;3H2,1-2H3;1-2H3;1-2H3
InChIKeyMXTDZWGLXZYEKY-UHFFFAOYSA-N
XLogP6.59
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.73
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-propylbenzenesulfinamide
CID 82469313
N-(4-aminophenyl)sulfinylpropanamide
CID 166696562
methyl 4-octylsulfanylcarbonylbenzoate
CID 11185929
4-hexylsulfanyl-3-methoxyaniline
CID 79830446
4-decylsulfanyl-3-methoxyaniline
CID 79829813
N-(4-aminophenyl)-4-pentylsulfanylbutanamide
CID 107748509
methyl 6-(4-aminophenyl)sulfinylhexanoate
CID 11601456
4-amino-N-(2-ethylphenyl)benzenesulfinamide
CID 82484751
4-dodecylaniline;nonadecane
CID 155059812
4-hexadecylaniline
CID 571906
azane;ethane;ethene;4-octadecoxyaniline
CID 142260214
4-N-(4-aminophenyl)-4-N-dodecylbenzene-1,4-diamine
CID 18942806

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-octylsulfanylbenzenesulfinamide;ethane;methoxymethane;propane?
The IUPAC name of 4-amino-N-octylsulfanylbenzenesulfinamide;ethane;methoxymethane;propane (CID 144561358) is 4-amino-N-octylsulfanylbenzenesulfinamide;ethane;methoxymethane;propane.
What is the SMILES notation for 4-amino-N-octylsulfanylbenzenesulfinamide;ethane;methoxymethane;propane?
The canonical SMILES for 4-amino-N-octylsulfanylbenzenesulfinamide;ethane;methoxymethane;propane is CC.CCC.CCCCCCCCSNS(=O)c1ccc(N)cc1.COC.
What is the InChIKey of 4-amino-N-octylsulfanylbenzenesulfinamide;ethane;methoxymethane;propane?
The InChIKey is MXTDZWGLXZYEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS2.C3H8.C2H6O.C2H6/c1-2-3-4-5-6-7-12-18-16-19(17)14-10-8-13(15)9-11-14;2*1-3-2;1-2/h8-11,16H,2-7,12,15H2,1H3;3H2,1-2H3;1-2H3;1-2H3.
What are the key properties of 4-amino-N-octylsulfanylbenzenesulfinamide;ethane;methoxymethane;propane?
4-amino-N-octylsulfanylbenzenesulfinamide;ethane;methoxymethane;propane has a molecular weight of 420.73 g/mol, XLogP of 6.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-octylsulfanylbenzenesulfinamide;ethane;methoxymethane;propane is sourced from PubChem (CID 144561358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).