2-[2-(2-chloro-6-fluorophenyl)ethylsulfanyl]ethanamine

C10H13ClFNS — CID 94768845

IUPAC2-[2-(2-chloro-6-fluorophenyl)ethylsulfanyl]ethanamine
SMILESNCCSCCc1c(F)cccc1Cl
InChIInChI=1S/C10H13ClFNS/c11-9-2-1-3-10(12)8(9)4-6-14-7-5-13/h1-3H,4-7,13H2
InChIKeyTTZYIFJQHBWLMF-UHFFFAOYSA-N
MW233.74 g/mol
LogP2.71
Rot. Bonds5

About 2-[2-(2-chloro-6-fluorophenyl)ethylsulfanyl]ethanamine

2-[2-(2-chloro-6-fluorophenyl)ethylsulfanyl]ethanamine (PubChem CID 94768845) has the molecular formula C10H13ClFNS and a molecular weight of 233.74 g/mol. Its IUPAC name is 2-[2-(2-chloro-6-fluorophenyl)ethylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[2-(2-chloro-6-fluorophenyl)ethylsulfanyl]ethanamine
PubChem CID94768845
Molecular FormulaC10H13ClFNS
Molecular Weight233.74 g/mol
Exact Mass233.04
IUPAC Name2-[2-(2-chloro-6-fluorophenyl)ethylsulfanyl]ethanamine
SMILESNCCSCCc1c(F)cccc1Cl
InChIInChI=1S/C10H13ClFNS/c11-9-2-1-3-10(12)8(9)4-6-14-7-5-13/h1-3H,4-7,13H2
InChIKeyTTZYIFJQHBWLMF-UHFFFAOYSA-N
XLogP2.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.74
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-chloro-6-fluorophenyl)ethylsulfanyl]ethanamine?
The IUPAC name of 2-[2-(2-chloro-6-fluorophenyl)ethylsulfanyl]ethanamine (CID 94768845) is 2-[2-(2-chloro-6-fluorophenyl)ethylsulfanyl]ethanamine.
What is the SMILES notation for 2-[2-(2-chloro-6-fluorophenyl)ethylsulfanyl]ethanamine?
The canonical SMILES for 2-[2-(2-chloro-6-fluorophenyl)ethylsulfanyl]ethanamine is NCCSCCc1c(F)cccc1Cl.
What is the InChIKey of 2-[2-(2-chloro-6-fluorophenyl)ethylsulfanyl]ethanamine?
The InChIKey is TTZYIFJQHBWLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFNS/c11-9-2-1-3-10(12)8(9)4-6-14-7-5-13/h1-3H,4-7,13H2.
What are the key properties of 2-[2-(2-chloro-6-fluorophenyl)ethylsulfanyl]ethanamine?
2-[2-(2-chloro-6-fluorophenyl)ethylsulfanyl]ethanamine has a molecular weight of 233.74 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-6-fluorophenyl)ethylsulfanyl]ethanamine is sourced from PubChem (CID 94768845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).