4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethylsulfanyl]aniline

C18H21NOS — CID 39422790

IUPAC4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethylsulfanyl]aniline
SMILESNc1ccc(SCCOc2cccc3c2CCCC3)cc1
InChIInChI=1S/C18H21NOS/c19-15-8-10-16(11-9-15)21-13-12-20-18-7-3-5-14-4-1-2-6-17(14)18/h3,5,7-11H,1-2,4,6,12-13,19H2
InChIKeyNBISVQGBKKJSDA-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.32
Rot. Bonds5

About 4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethylsulfanyl]aniline

4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethylsulfanyl]aniline (PubChem CID 39422790) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is 4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethylsulfanyl]aniline.

Molecular Properties

Compound Name4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethylsulfanyl]aniline
PubChem CID39422790
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethylsulfanyl]aniline
SMILESNc1ccc(SCCOc2cccc3c2CCCC3)cc1
InChIInChI=1S/C18H21NOS/c19-15-8-10-16(11-9-15)21-13-12-20-18-7-3-5-14-4-1-2-6-17(14)18/h3,5,7-11H,1-2,4,6,12-13,19H2
InChIKeyNBISVQGBKKJSDA-UHFFFAOYSA-N
XLogP4.32
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]aniline
CID 82092333
5-(2-chloroethoxy)-1,2,3,4-tetrahydronaphthalene
CID 11310357
5-butoxy-1,2,3,4-tetrahydronaphthalene
CID 57014002
2-(5,6,7,8-tetrahydronaphthalen-1-yloxymethyl)pyrimidin-5-amine
CID 82299255
1-amino-5-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pentan-3-ol
CID 112508761
4-[2-(2,6-dichlorophenoxy)ethylsulfanyl]aniline
CID 39456185
1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]pyrrolidin-2-one
CID 94698119
4-methyl-1-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pentan-3-one
CID 39349304
5-(2-phenylsulfanylethoxy)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 79228032
N-methyl-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)butanehydrazide
CID 116820578
2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]-3,4-dihydro-1H-isoquinoline
CID 141020951
4-[2-(4-fluorophenyl)sulfanylethoxy]aniline
CID 43366307

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethylsulfanyl]aniline?
The IUPAC name of 4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethylsulfanyl]aniline (CID 39422790) is 4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethylsulfanyl]aniline.
What is the SMILES notation for 4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethylsulfanyl]aniline?
The canonical SMILES for 4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethylsulfanyl]aniline is Nc1ccc(SCCOc2cccc3c2CCCC3)cc1.
What is the InChIKey of 4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethylsulfanyl]aniline?
The InChIKey is NBISVQGBKKJSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c19-15-8-10-16(11-9-15)21-13-12-20-18-7-3-5-14-4-1-2-6-17(14)18/h3,5,7-11H,1-2,4,6,12-13,19H2.
What are the key properties of 4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethylsulfanyl]aniline?
4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethylsulfanyl]aniline has a molecular weight of 299.44 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethylsulfanyl]aniline is sourced from PubChem (CID 39422790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).