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

C9H11ClFNS — CID 2736553

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethanamine
SMILESNCCSCc1c(F)cccc1Cl
InChIInChI=1S/C9H11ClFNS/c10-8-2-1-3-9(11)7(8)6-13-5-4-12/h1-3H,4-6,12H2
InChIKeyKNNHPOGBBNRNDH-UHFFFAOYSA-N
MW219.71 g/mol
LogP2.67
Rot. Bonds4

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

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethanamine (PubChem CID 2736553) has the molecular formula C9H11ClFNS and a molecular weight of 219.71 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethanamine
PubChem CID2736553
Molecular FormulaC9H11ClFNS
Molecular Weight219.71 g/mol
Exact Mass219.03
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethanamine
SMILESNCCSCc1c(F)cccc1Cl
InChIInChI=1S/C9H11ClFNS/c10-8-2-1-3-9(11)7(8)6-13-5-4-12/h1-3H,4-6,12H2
InChIKeyKNNHPOGBBNRNDH-UHFFFAOYSA-N
XLogP2.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 52.67
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-chloro-6-fluorophenyl)methylsulfanyl]ethanamine?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethanamine (CID 2736553) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethanamine?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethanamine is NCCSCc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethanamine?
The InChIKey is KNNHPOGBBNRNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFNS/c10-8-2-1-3-9(11)7(8)6-13-5-4-12/h1-3H,4-6,12H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethanamine?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethanamine has a molecular weight of 219.71 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethanamine is sourced from PubChem (CID 2736553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).