2-(2,4-difluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine

C13H17F2NOS — CID 55092239

IUPAC2-(2,4-difluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine
SMILESFc1ccc(SCCNCC2CCCO2)c(F)c1
InChIInChI=1S/C13H17F2NOS/c14-10-3-4-13(12(15)8-10)18-7-5-16-9-11-2-1-6-17-11/h3-4,8,11,16H,1-2,5-7,9H2
InChIKeyATIGUKCDYMHMDC-UHFFFAOYSA-N
MW273.35 g/mol
LogP2.83
Rot. Bonds6

About 2-(2,4-difluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine

2-(2,4-difluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine (PubChem CID 55092239) has the molecular formula C13H17F2NOS and a molecular weight of 273.35 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine
PubChem CID55092239
Molecular FormulaC13H17F2NOS
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name2-(2,4-difluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine
SMILESFc1ccc(SCCNCC2CCCO2)c(F)c1
InChIInChI=1S/C13H17F2NOS/c14-10-3-4-13(12(15)8-10)18-7-5-16-9-11-2-1-6-17-11/h3-4,8,11,16H,1-2,5-7,9H2
InChIKeyATIGUKCDYMHMDC-UHFFFAOYSA-N
XLogP2.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 52.83
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 2-(2,4-difluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine?
The IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine (CID 55092239) is 2-(2,4-difluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-(2,4-difluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine?
The canonical SMILES for 2-(2,4-difluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine is Fc1ccc(SCCNCC2CCCO2)c(F)c1.
What is the InChIKey of 2-(2,4-difluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine?
The InChIKey is ATIGUKCDYMHMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NOS/c14-10-3-4-13(12(15)8-10)18-7-5-16-9-11-2-1-6-17-11/h3-4,8,11,16H,1-2,5-7,9H2.
What are the key properties of 2-(2,4-difluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine?
2-(2,4-difluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine has a molecular weight of 273.35 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine is sourced from PubChem (CID 55092239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).