N-[2-(3-chlorophenyl)sulfanylethyl]oxan-4-amine

C13H18ClNOS — CID 63098142

IUPACN-[2-(3-chlorophenyl)sulfanylethyl]oxan-4-amine
SMILESClc1cccc(SCCNC2CCOCC2)c1
InChIInChI=1S/C13H18ClNOS/c14-11-2-1-3-13(10-11)17-9-6-15-12-4-7-16-8-5-12/h1-3,10,12,15H,4-9H2
InChIKeyWWWQCGHZBSLISS-UHFFFAOYSA-N
MW271.81 g/mol
LogP3.20
Rot. Bonds5

About N-[2-(3-chlorophenyl)sulfanylethyl]oxan-4-amine

N-[2-(3-chlorophenyl)sulfanylethyl]oxan-4-amine (PubChem CID 63098142) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)sulfanylethyl]oxan-4-amine.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)sulfanylethyl]oxan-4-amine
PubChem CID63098142
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC NameN-[2-(3-chlorophenyl)sulfanylethyl]oxan-4-amine
SMILESClc1cccc(SCCNC2CCOCC2)c1
InChIInChI=1S/C13H18ClNOS/c14-11-2-1-3-13(10-11)17-9-6-15-12-4-7-16-8-5-12/h1-3,10,12,15H,4-9H2
InChIKeyWWWQCGHZBSLISS-UHFFFAOYSA-N
XLogP3.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 53.20
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-(3-chlorophenyl)sulfanylethyl]oxan-4-amine?
The IUPAC name of N-[2-(3-chlorophenyl)sulfanylethyl]oxan-4-amine (CID 63098142) is N-[2-(3-chlorophenyl)sulfanylethyl]oxan-4-amine.
What is the SMILES notation for N-[2-(3-chlorophenyl)sulfanylethyl]oxan-4-amine?
The canonical SMILES for N-[2-(3-chlorophenyl)sulfanylethyl]oxan-4-amine is Clc1cccc(SCCNC2CCOCC2)c1.
What is the InChIKey of N-[2-(3-chlorophenyl)sulfanylethyl]oxan-4-amine?
The InChIKey is WWWQCGHZBSLISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS/c14-11-2-1-3-13(10-11)17-9-6-15-12-4-7-16-8-5-12/h1-3,10,12,15H,4-9H2.
What are the key properties of N-[2-(3-chlorophenyl)sulfanylethyl]oxan-4-amine?
N-[2-(3-chlorophenyl)sulfanylethyl]oxan-4-amine has a molecular weight of 271.81 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)sulfanylethyl]oxan-4-amine is sourced from PubChem (CID 63098142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).