2-(4-fluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine

C13H18FNOS — CID 55024192

IUPAC2-(4-fluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine
SMILESFc1ccc(SCCNCC2CCCO2)cc1
InChIInChI=1S/C13H18FNOS/c14-11-3-5-13(6-4-11)17-9-7-15-10-12-2-1-8-16-12/h3-6,12,15H,1-2,7-10H2
InChIKeyWHCQZLKQSIWLRU-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.69
Rot. Bonds6

About 2-(4-fluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine

2-(4-fluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine (PubChem CID 55024192) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine
PubChem CID55024192
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC Name2-(4-fluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine
SMILESFc1ccc(SCCNCC2CCCO2)cc1
InChIInChI=1S/C13H18FNOS/c14-11-3-5-13(6-4-11)17-9-7-15-10-12-2-1-8-16-12/h3-6,12,15H,1-2,7-10H2
InChIKeyWHCQZLKQSIWLRU-UHFFFAOYSA-N
XLogP2.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.69
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-(4-fluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine (CID 55024192) is 2-(4-fluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine is Fc1ccc(SCCNCC2CCCO2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine?
The InChIKey is WHCQZLKQSIWLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c14-11-3-5-13(6-4-11)17-9-7-15-10-12-2-1-8-16-12/h3-6,12,15H,1-2,7-10H2.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine?
2-(4-fluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine has a molecular weight of 255.36 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine is sourced from PubChem (CID 55024192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).