2-[(4-fluorophenyl)methylamino]ethanethiol

C9H12FNS — CID 83960596

IUPAC2-[(4-fluorophenyl)methylamino]ethanethiol
SMILESFc1ccc(CNCCS)cc1
InChIInChI=1S/C9H12FNS/c10-9-3-1-8(2-4-9)7-11-5-6-12/h1-4,11-12H,5-7H2
InChIKeyABEZFCOPRGNTHR-UHFFFAOYSA-N
MW185.27 g/mol
LogP1.85
Rot. Bonds4

About 2-[(4-fluorophenyl)methylamino]ethanethiol

2-[(4-fluorophenyl)methylamino]ethanethiol (PubChem CID 83960596) has the molecular formula C9H12FNS and a molecular weight of 185.27 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylamino]ethanethiol.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylamino]ethanethiol
PubChem CID83960596
Molecular FormulaC9H12FNS
Molecular Weight185.27 g/mol
Exact Mass185.07
IUPAC Name2-[(4-fluorophenyl)methylamino]ethanethiol
SMILESFc1ccc(CNCCS)cc1
InChIInChI=1S/C9H12FNS/c10-9-3-1-8(2-4-9)7-11-5-6-12/h1-4,11-12H,5-7H2
InChIKeyABEZFCOPRGNTHR-UHFFFAOYSA-N
XLogP1.85
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylphenyl)methylamino]ethanethiol
CID 14306202
2-[(4-propylphenyl)methylamino]ethanethiol
CID 115223914
N'-[(4-fluorophenyl)methyl]butane-1,4-diamine
CID 11140144
N'-[(4-fluorophenyl)methyl]-N-methylpropane-1,3-diamine
CID 4720014
2-[(2,5-difluorophenyl)methylamino]ethanethiol
CID 115223933
2-[(4-methoxyphenyl)methylamino]ethanethiol
CID 14306201
N-[(4-fluorophenyl)methyl]-4-iodobutan-1-amine
CID 106844450
N-[(4-fluorophenyl)methyl]ethanamine
CID 4716481
1-[2-[(4-fluorophenyl)methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17294524
N-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 4718091
N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]-N'-[[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]methyl]ethane-1,2-diamine
CID 59751017
2-[(2,6-difluoro-4-pyridinyl)methylamino]ethanethiol
CID 54007590

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylamino]ethanethiol?
The IUPAC name of 2-[(4-fluorophenyl)methylamino]ethanethiol (CID 83960596) is 2-[(4-fluorophenyl)methylamino]ethanethiol.
What is the SMILES notation for 2-[(4-fluorophenyl)methylamino]ethanethiol?
The canonical SMILES for 2-[(4-fluorophenyl)methylamino]ethanethiol is Fc1ccc(CNCCS)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylamino]ethanethiol?
The InChIKey is ABEZFCOPRGNTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNS/c10-9-3-1-8(2-4-9)7-11-5-6-12/h1-4,11-12H,5-7H2.
What are the key properties of 2-[(4-fluorophenyl)methylamino]ethanethiol?
2-[(4-fluorophenyl)methylamino]ethanethiol has a molecular weight of 185.27 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylamino]ethanethiol is sourced from PubChem (CID 83960596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).