3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-1-amine

C10H13ClFNS — CID 58684446

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-1-amine
SMILESNCCCSCc1c(F)cccc1Cl
InChIInChI=1S/C10H13ClFNS/c11-9-3-1-4-10(12)8(9)7-14-6-2-5-13/h1,3-4H,2,5-7,13H2
InChIKeyPGDPUAWOPVROQC-UHFFFAOYSA-N
MW233.74 g/mol
LogP3.06
Rot. Bonds5

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-1-amine

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-1-amine (PubChem CID 58684446) has the molecular formula C10H13ClFNS and a molecular weight of 233.74 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-1-amine
PubChem CID58684446
Molecular FormulaC10H13ClFNS
Molecular Weight233.74 g/mol
Exact Mass233.04
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-1-amine
SMILESNCCCSCc1c(F)cccc1Cl
InChIInChI=1S/C10H13ClFNS/c11-9-3-1-4-10(12)8(9)7-14-6-2-5-13/h1,3-4H,2,5-7,13H2
InChIKeyPGDPUAWOPVROQC-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
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 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-1-amine?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-1-amine (CID 58684446) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-1-amine.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-1-amine?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-1-amine is NCCCSCc1c(F)cccc1Cl.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-1-amine?
The InChIKey is PGDPUAWOPVROQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFNS/c11-9-3-1-4-10(12)8(9)7-14-6-2-5-13/h1,3-4H,2,5-7,13H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-1-amine?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-1-amine has a molecular weight of 233.74 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-1-amine is sourced from PubChem (CID 58684446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).