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

C18H21NS — CID 63773145

IUPAC5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline
SMILESCc1ccc(SCC2CCCc3ccccc32)c(N)c1
InChIInChI=1S/C18H21NS/c1-13-9-10-18(17(19)11-13)20-12-15-7-4-6-14-5-2-3-8-16(14)15/h2-3,5,8-11,15H,4,6-7,12,19H2,1H3
InChIKeyHMLTUCNKUUCOHT-UHFFFAOYSA-N
MW283.44 g/mol
LogP4.79
Rot. Bonds3

About 5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline

5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline (PubChem CID 63773145) has the molecular formula C18H21NS and a molecular weight of 283.44 g/mol. Its IUPAC name is 5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline
PubChem CID63773145
Molecular FormulaC18H21NS
Molecular Weight283.44 g/mol
Exact Mass283.14
IUPAC Name5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline
SMILESCc1ccc(SCC2CCCc3ccccc32)c(N)c1
InChIInChI=1S/C18H21NS/c1-13-9-10-18(17(19)11-13)20-12-15-7-4-6-14-5-2-3-8-16(14)15/h2-3,5,8-11,15H,4,6-7,12,19H2,1H3
InChIKeyHMLTUCNKUUCOHT-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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline?
The IUPAC name of 5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline (CID 63773145) is 5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline.
What is the SMILES notation for 5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline?
The canonical SMILES for 5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline is Cc1ccc(SCC2CCCc3ccccc32)c(N)c1.
What is the InChIKey of 5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline?
The InChIKey is HMLTUCNKUUCOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NS/c1-13-9-10-18(17(19)11-13)20-12-15-7-4-6-14-5-2-3-8-16(14)15/h2-3,5,8-11,15H,4,6-7,12,19H2,1H3.
What are the key properties of 5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline?
5-methyl-2-(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 5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline is sourced from PubChem (CID 63773145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).