4-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline

C18H21NS — CID 79141434

IUPAC4-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline
SMILESCc1ccc(N)cc1SCC1CCCc2ccccc21
InChIInChI=1S/C18H21NS/c1-13-9-10-16(19)11-18(13)20-12-15-7-4-6-14-5-2-3-8-17(14)15/h2-3,5,8-11,15H,4,6-7,12,19H2,1H3
InChIKeyKUPDWRCHLYFAEA-UHFFFAOYSA-N
MW283.44 g/mol
LogP4.79
Rot. Bonds3

About 4-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline

4-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline (PubChem CID 79141434) has the molecular formula C18H21NS and a molecular weight of 283.44 g/mol. Its IUPAC name is 4-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name4-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline
PubChem CID79141434
Molecular FormulaC18H21NS
Molecular Weight283.44 g/mol
Exact Mass283.14
IUPAC Name4-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline
SMILESCc1ccc(N)cc1SCC1CCCc2ccccc21
InChIInChI=1S/C18H21NS/c1-13-9-10-16(19)11-18(13)20-12-15-7-4-6-14-5-2-3-8-17(14)15/h2-3,5,8-11,15H,4,6-7,12,19H2,1H3
InChIKeyKUPDWRCHLYFAEA-UHFFFAOYSA-N
XLogP4.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline
CID 63773145
4-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline
CID 79147734
4-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline
CID 79532990
4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)pyridin-3-amine
CID 63772799
4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)butan-2-amine
CID 66233726
2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)ethanamine
CID 63772452
1-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalene
CID 54453127
4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-3-methylaniline
CID 104768622
1-(iodomethyl)-1,2,3,4-tetrahydronaphthalene
CID 2763030
1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 15742901
[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine;hydrochloride
CID 171991657
2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)propanoic acid
CID 55242082

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline?
The IUPAC name of 4-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline (CID 79141434) is 4-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline.
What is the SMILES notation for 4-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline?
The canonical SMILES for 4-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline is Cc1ccc(N)cc1SCC1CCCc2ccccc21.
What is the InChIKey of 4-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline?
The InChIKey is KUPDWRCHLYFAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NS/c1-13-9-10-16(19)11-18(13)20-12-15-7-4-6-14-5-2-3-8-17(14)15/h2-3,5,8-11,15H,4,6-7,12,19H2,1H3.
What are the key properties of 4-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline?
4-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline has a molecular weight of 283.44 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline is sourced from PubChem (CID 79141434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).