2-[(2,5-difluorophenyl)methylamino]ethanethiol

C9H11F2NS — CID 115223933

IUPAC2-[(2,5-difluorophenyl)methylamino]ethanethiol
SMILESFc1ccc(F)c(CNCCS)c1
InChIInChI=1S/C9H11F2NS/c10-8-1-2-9(11)7(5-8)6-12-3-4-13/h1-2,5,12-13H,3-4,6H2
InChIKeyWVLQHVORIOEULW-UHFFFAOYSA-N
MW203.26 g/mol
LogP1.98
Rot. Bonds4

About 2-[(2,5-difluorophenyl)methylamino]ethanethiol

2-[(2,5-difluorophenyl)methylamino]ethanethiol (PubChem CID 115223933) has the molecular formula C9H11F2NS and a molecular weight of 203.26 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methylamino]ethanethiol.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methylamino]ethanethiol
PubChem CID115223933
Molecular FormulaC9H11F2NS
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name2-[(2,5-difluorophenyl)methylamino]ethanethiol
SMILESFc1ccc(F)c(CNCCS)c1
InChIInChI=1S/C9H11F2NS/c10-8-1-2-9(11)7(5-8)6-12-3-4-13/h1-2,5,12-13H,3-4,6H2
InChIKeyWVLQHVORIOEULW-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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2,5-difluorophenyl)methylamino]methanol
CID 115228968
N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43163700
N-[(2,5-difluorophenyl)methyl]pent-3-yn-1-amine
CID 104806918
4-[(2,5-difluorophenyl)methylamino]butanenitrile
CID 63795516
N-[(2,5-difluorophenyl)methyl]-2-ethoxyethanamine
CID 43590720
2-[(2,5-difluorophenyl)methylamino]ethylurea
CID 83111439
N-[(2,5-difluorophenyl)methyl]-2-pyridin-4-ylethanamine
CID 54944073
2-[(4-fluorophenyl)methylamino]ethanethiol
CID 83960596
N-[(2,5-difluorophenyl)methyl]-2-thiophen-2-ylethanamine
CID 43312639
4-[(2,5-difluorophenyl)methylamino]-N'-hydroxybutanimidamide
CID 77028287
N-[(2,5-difluorophenyl)methyl]-2-morpholin-4-ylethanamine
CID 43312645
N-[(2,5-difluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115615001

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methylamino]ethanethiol?
The IUPAC name of 2-[(2,5-difluorophenyl)methylamino]ethanethiol (CID 115223933) is 2-[(2,5-difluorophenyl)methylamino]ethanethiol.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methylamino]ethanethiol?
The canonical SMILES for 2-[(2,5-difluorophenyl)methylamino]ethanethiol is Fc1ccc(F)c(CNCCS)c1.
What is the InChIKey of 2-[(2,5-difluorophenyl)methylamino]ethanethiol?
The InChIKey is WVLQHVORIOEULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NS/c10-8-1-2-9(11)7(5-8)6-12-3-4-13/h1-2,5,12-13H,3-4,6H2.
What are the key properties of 2-[(2,5-difluorophenyl)methylamino]ethanethiol?
2-[(2,5-difluorophenyl)methylamino]ethanethiol 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-[(2,5-difluorophenyl)methylamino]ethanethiol is sourced from PubChem (CID 115223933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).