N-(1-decylsulfanylethyl)aniline

C18H31NS — CID 15420315

IUPACN-(1-decylsulfanylethyl)aniline
SMILESCCCCCCCCCCSC(C)Nc1ccccc1
InChIInChI=1S/C18H31NS/c1-3-4-5-6-7-8-9-13-16-20-17(2)19-18-14-11-10-12-15-18/h10-12,14-15,17,19H,3-9,13,16H2,1-2H3
InChIKeyXOFOEUUXQYLHIJ-UHFFFAOYSA-N
MW293.52 g/mol
LogP6.32
Rot. Bonds12

About N-(1-decylsulfanylethyl)aniline

N-(1-decylsulfanylethyl)aniline (PubChem CID 15420315) has the molecular formula C18H31NS and a molecular weight of 293.52 g/mol. Its IUPAC name is N-(1-decylsulfanylethyl)aniline.

Molecular Properties

Compound NameN-(1-decylsulfanylethyl)aniline
PubChem CID15420315
Molecular FormulaC18H31NS
Molecular Weight293.52 g/mol
Exact Mass293.22
IUPAC NameN-(1-decylsulfanylethyl)aniline
SMILESCCCCCCCCCCSC(C)Nc1ccccc1
InChIInChI=1S/C18H31NS/c1-3-4-5-6-7-8-9-13-16-20-17(2)19-18-14-11-10-12-15-18/h10-12,14-15,17,19H,3-9,13,16H2,1-2H3
InChIKeyXOFOEUUXQYLHIJ-UHFFFAOYSA-N
XLogP6.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.52
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-(1-decylsulfanylethyl)aniline 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

N-tridecan-6-ylaniline
CID 151143089
N-undecan-3-ylaniline
CID 171755615
1-anilinohexadecan-1-ol
CID 173133122
N-[(2R,3R)-3-methylheptan-2-yl]aniline
CID 10646032
(2S)-2-anilinooctan-1-ol
CID 135056963
3-dodecylsulfanylbut-1-ynylbenzene
CID 135016817
1-N,2-N-diphenyldodecane-1,2-diamine
CID 10784226
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
N-octan-4-ylaniline
CID 12779854
heptyl N-phenylcarbamodithioate
CID 86226187
S-heptyl N-phenylcarbamothioate
CID 118643411
nonyl N-phenylcarbamodithioate
CID 12948617

Frequently Asked Questions

What is the IUPAC name of N-(1-decylsulfanylethyl)aniline?
The IUPAC name of N-(1-decylsulfanylethyl)aniline (CID 15420315) is N-(1-decylsulfanylethyl)aniline.
What is the SMILES notation for N-(1-decylsulfanylethyl)aniline?
The canonical SMILES for N-(1-decylsulfanylethyl)aniline is CCCCCCCCCCSC(C)Nc1ccccc1.
What is the InChIKey of N-(1-decylsulfanylethyl)aniline?
The InChIKey is XOFOEUUXQYLHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NS/c1-3-4-5-6-7-8-9-13-16-20-17(2)19-18-14-11-10-12-15-18/h10-12,14-15,17,19H,3-9,13,16H2,1-2H3.
What are the key properties of N-(1-decylsulfanylethyl)aniline?
N-(1-decylsulfanylethyl)aniline has a molecular weight of 293.52 g/mol, XLogP of 6.32, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-decylsulfanylethyl)aniline is sourced from PubChem (CID 15420315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).