N-[2-(oxan-4-ylsulfanyl)ethyl]aniline

C13H19NOS — CID 62990711

IUPACN-[2-(oxan-4-ylsulfanyl)ethyl]aniline
SMILESc1ccc(NCCSC2CCOCC2)cc1
InChIInChI=1S/C13H19NOS/c1-2-4-12(5-3-1)14-8-11-16-13-6-9-15-10-7-13/h1-5,13-14H,6-11H2
InChIKeyDZUHZGINFGOZNL-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.01
Rot. Bonds5

About N-[2-(oxan-4-ylsulfanyl)ethyl]aniline

N-[2-(oxan-4-ylsulfanyl)ethyl]aniline (PubChem CID 62990711) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is N-[2-(oxan-4-ylsulfanyl)ethyl]aniline.

Molecular Properties

Compound NameN-[2-(oxan-4-ylsulfanyl)ethyl]aniline
PubChem CID62990711
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC NameN-[2-(oxan-4-ylsulfanyl)ethyl]aniline
SMILESc1ccc(NCCSC2CCOCC2)cc1
InChIInChI=1S/C13H19NOS/c1-2-4-12(5-3-1)14-8-11-16-13-6-9-15-10-7-13/h1-5,13-14H,6-11H2
InChIKeyDZUHZGINFGOZNL-UHFFFAOYSA-N
XLogP3.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(oxan-4-ylsulfanyl)ethyl]aniline?
The IUPAC name of N-[2-(oxan-4-ylsulfanyl)ethyl]aniline (CID 62990711) is N-[2-(oxan-4-ylsulfanyl)ethyl]aniline.
What is the SMILES notation for N-[2-(oxan-4-ylsulfanyl)ethyl]aniline?
The canonical SMILES for N-[2-(oxan-4-ylsulfanyl)ethyl]aniline is c1ccc(NCCSC2CCOCC2)cc1.
What is the InChIKey of N-[2-(oxan-4-ylsulfanyl)ethyl]aniline?
The InChIKey is DZUHZGINFGOZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-2-4-12(5-3-1)14-8-11-16-13-6-9-15-10-7-13/h1-5,13-14H,6-11H2.
What are the key properties of N-[2-(oxan-4-ylsulfanyl)ethyl]aniline?
N-[2-(oxan-4-ylsulfanyl)ethyl]aniline has a molecular weight of 237.37 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(oxan-4-ylsulfanyl)ethyl]aniline is sourced from PubChem (CID 62990711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).