2-[(2-chloro-6-fluorophenyl)methylamino]propane-1-thiol

C10H13ClFNS — CID 130205125

IUPAC2-[(2-chloro-6-fluorophenyl)methylamino]propane-1-thiol
SMILESCC(CS)NCc1c(F)cccc1Cl
InChIInChI=1S/C10H13ClFNS/c1-7(6-14)13-5-8-9(11)3-2-4-10(8)12/h2-4,7,13-14H,5-6H2,1H3
InChIKeyKKGAGALODWJTFB-UHFFFAOYSA-N
MW233.74 g/mol
LogP2.89
Rot. Bonds4

About 2-[(2-chloro-6-fluorophenyl)methylamino]propane-1-thiol

2-[(2-chloro-6-fluorophenyl)methylamino]propane-1-thiol (PubChem CID 130205125) has the molecular formula C10H13ClFNS and a molecular weight of 233.74 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylamino]propane-1-thiol.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylamino]propane-1-thiol
PubChem CID130205125
Molecular FormulaC10H13ClFNS
Molecular Weight233.74 g/mol
Exact Mass233.04
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylamino]propane-1-thiol
SMILESCC(CS)NCc1c(F)cccc1Cl
InChIInChI=1S/C10H13ClFNS/c1-7(6-14)13-5-8-9(11)3-2-4-10(8)12/h2-4,7,13-14H,5-6H2,1H3
InChIKeyKKGAGALODWJTFB-UHFFFAOYSA-N
XLogP2.89
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.74
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(2-chloro-6-fluorophenyl)methyl]butan-2-amine
CID 914011
(2S)-2-[(2-chloro-6-fluorophenyl)methylamino]propan-1-ol
CID 93082589
N-[(2-chloro-6-fluorophenyl)methyl]-4-methylsulfinylbutan-2-amine
CID 115688164
N-[(2-chloro-6-fluorophenyl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 43749140
(1R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 28517521
N-[(2-chloro-6-fluorophenyl)methyl]-1-thiophen-2-ylpropan-2-amine
CID 43432724
N-[(2-chloro-6-fluorophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 54952882
N-[(2-chloro-6-fluorophenyl)methyl]-1-(4-methylphenoxy)propan-2-amine
CID 63452789
N-[(2-chloro-6-fluorophenyl)methyl]heptan-4-amine
CID 146174762
1-chloro-N-[(2,6-dichlorophenyl)methyl]propan-2-amine
CID 65025739
N-[(2-chloro-6-fluorophenyl)methyl]-2-methylpropan-1-amine;ethane
CID 142079135
N-[(2,6-difluorophenyl)methyl]butan-2-amine
CID 43177297

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylamino]propane-1-thiol?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylamino]propane-1-thiol (CID 130205125) is 2-[(2-chloro-6-fluorophenyl)methylamino]propane-1-thiol.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylamino]propane-1-thiol?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylamino]propane-1-thiol is CC(CS)NCc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylamino]propane-1-thiol?
The InChIKey is KKGAGALODWJTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFNS/c1-7(6-14)13-5-8-9(11)3-2-4-10(8)12/h2-4,7,13-14H,5-6H2,1H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylamino]propane-1-thiol?
2-[(2-chloro-6-fluorophenyl)methylamino]propane-1-thiol has a molecular weight of 233.74 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylamino]propane-1-thiol is sourced from PubChem (CID 130205125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).