2-(5-chloro-2-fluorophenyl)-2-(methylamino)ethanethiol

C9H11ClFNS — CID 116830674

IUPAC2-(5-chloro-2-fluorophenyl)-2-(methylamino)ethanethiol
SMILESCNC(CS)c1cc(Cl)ccc1F
InChIInChI=1S/C9H11ClFNS/c1-12-9(5-13)7-4-6(10)2-3-8(7)11/h2-4,9,12-13H,5H2,1H3
InChIKeyXQERBLFWVCTTHV-UHFFFAOYSA-N
MW219.71 g/mol
LogP2.67
Rot. Bonds3

About 2-(5-chloro-2-fluorophenyl)-2-(methylamino)ethanethiol

2-(5-chloro-2-fluorophenyl)-2-(methylamino)ethanethiol (PubChem CID 116830674) has the molecular formula C9H11ClFNS and a molecular weight of 219.71 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-2-(methylamino)ethanethiol.

Molecular Properties

Compound Name2-(5-chloro-2-fluorophenyl)-2-(methylamino)ethanethiol
PubChem CID116830674
Molecular FormulaC9H11ClFNS
Molecular Weight219.71 g/mol
Exact Mass219.03
IUPAC Name2-(5-chloro-2-fluorophenyl)-2-(methylamino)ethanethiol
SMILESCNC(CS)c1cc(Cl)ccc1F
InChIInChI=1S/C9H11ClFNS/c1-12-9(5-13)7-4-6(10)2-3-8(7)11/h2-4,9,12-13H,5H2,1H3
InChIKeyXQERBLFWVCTTHV-UHFFFAOYSA-N
XLogP2.67
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 52.67
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

2-(5-chloro-2-methoxyphenyl)-2-(methylamino)ethanethiol
CID 116830604
1-(5-chloro-2-fluorophenyl)-N-methyl-N'-propan-2-ylethane-1,2-diamine
CID 116950500
1-(5-chloro-2-fluorophenyl)-2-(3,5-difluorophenyl)-N-methylethanamine
CID 105407144
1-(5-chloro-2-fluorophenyl)-2-(2-fluorophenyl)-N-methylethanamine
CID 61066303
2-(5-chloro-2-fluorophenyl)-2-(dimethylamino)ethanethiol
CID 116908834
1-(5-chloro-2-fluorophenyl)-2-(5-chlorothiophen-2-yl)-N-methylethanamine
CID 114886081
2-(2-chloro-5-fluorophenyl)-1-(5-chloro-2-fluorophenyl)-N-methylethanamine
CID 102619421
1-(5-chloro-2-fluorophenyl)-N-ethylpropan-1-amine
CID 114886330
2-(5-chloro-2-fluorophenyl)-1-(2-fluoro-5-methylphenyl)-N-methylethanamine
CID 103052743
1-(5-chloro-2-fluorophenyl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine
CID 114886134
2-(5-chloro-2-fluorophenyl)-1-(2,4-difluoro-5-methylphenyl)-N-methylethanamine
CID 103053283
1-(2,5-difluorophenyl)-N,3-dimethylbutan-1-amine
CID 43482933

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluorophenyl)-2-(methylamino)ethanethiol?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)-2-(methylamino)ethanethiol (CID 116830674) is 2-(5-chloro-2-fluorophenyl)-2-(methylamino)ethanethiol.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-2-(methylamino)ethanethiol?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-2-(methylamino)ethanethiol is CNC(CS)c1cc(Cl)ccc1F.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-2-(methylamino)ethanethiol?
The InChIKey is XQERBLFWVCTTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFNS/c1-12-9(5-13)7-4-6(10)2-3-8(7)11/h2-4,9,12-13H,5H2,1H3.
What are the key properties of 2-(5-chloro-2-fluorophenyl)-2-(methylamino)ethanethiol?
2-(5-chloro-2-fluorophenyl)-2-(methylamino)ethanethiol has a molecular weight of 219.71 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluorophenyl)-2-(methylamino)ethanethiol is sourced from PubChem (CID 116830674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).