[2-(3,4-difluorophenyl)ethylamino]methanethiol

C9H11F2NS — CID 115228233

IUPAC[2-(3,4-difluorophenyl)ethylamino]methanethiol
SMILESFc1ccc(CCNCS)cc1F
InChIInChI=1S/C9H11F2NS/c10-8-2-1-7(5-9(8)11)3-4-12-6-13/h1-2,5,12-13H,3-4,6H2
InChIKeyZHODBIGJVXHOLD-UHFFFAOYSA-N
MW203.26 g/mol
LogP1.98
Rot. Bonds4

About [2-(3,4-difluorophenyl)ethylamino]methanethiol

[2-(3,4-difluorophenyl)ethylamino]methanethiol (PubChem CID 115228233) has the molecular formula C9H11F2NS and a molecular weight of 203.26 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)ethylamino]methanethiol.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)ethylamino]methanethiol
PubChem CID115228233
Molecular FormulaC9H11F2NS
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name[2-(3,4-difluorophenyl)ethylamino]methanethiol
SMILESFc1ccc(CCNCS)cc1F
InChIInChI=1S/C9H11F2NS/c10-8-2-1-7(5-9(8)11)3-4-12-6-13/h1-2,5,12-13H,3-4,6H2
InChIKeyZHODBIGJVXHOLD-UHFFFAOYSA-N
XLogP1.98
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-(4-fluoro-3-methylphenyl)ethylamino]methanethiol
CID 115228200
2-(3,5-difluorophenyl)-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 62316403
N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)ethanamine
CID 68882968
N-[2-(3,4-difluorophenyl)ethyl]-3-sulfanylpropanamide
CID 115168012
3-[[2-(3,4-difluorophenyl)ethylamino]methyl]aniline
CID 115211983
[2-(4-methylsulfanylphenyl)ethylamino]methanethiol
CID 115228282
2-(3,4-difluorophenyl)ethanamine;hydrochloride
CID 66523804
1,2-difluoro-4-propylbenzene;methane
CID 160697343
3-[[2-(3,4-difluorophenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248148
3-[2-(3-fluoro-4-methoxyphenyl)ethylamino]propane-1-thiol
CID 115225090
2-[2-(3,4-difluorophenyl)ethoxy]-N-ethylethanamine
CID 65302851
N'-[2-(4-fluoro-3-methylphenyl)ethyl]methanediamine
CID 115226004

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)ethylamino]methanethiol?
The IUPAC name of [2-(3,4-difluorophenyl)ethylamino]methanethiol (CID 115228233) is [2-(3,4-difluorophenyl)ethylamino]methanethiol.
What is the SMILES notation for [2-(3,4-difluorophenyl)ethylamino]methanethiol?
The canonical SMILES for [2-(3,4-difluorophenyl)ethylamino]methanethiol is Fc1ccc(CCNCS)cc1F.
What is the InChIKey of [2-(3,4-difluorophenyl)ethylamino]methanethiol?
The InChIKey is ZHODBIGJVXHOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NS/c10-8-2-1-7(5-9(8)11)3-4-12-6-13/h1-2,5,12-13H,3-4,6H2.
What are the key properties of [2-(3,4-difluorophenyl)ethylamino]methanethiol?
[2-(3,4-difluorophenyl)ethylamino]methanethiol has a molecular weight of 203.26 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)ethylamino]methanethiol is sourced from PubChem (CID 115228233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).