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

C10H13ClFNS — CID 116908834

IUPAC2-(5-chloro-2-fluorophenyl)-2-(dimethylamino)ethanethiol
SMILESCN(C)C(CS)c1cc(Cl)ccc1F
InChIInChI=1S/C10H13ClFNS/c1-13(2)10(6-14)8-5-7(11)3-4-9(8)12/h3-5,10,14H,6H2,1-2H3
InChIKeyQTIBGPMQVXEYEY-UHFFFAOYSA-N
MW233.74 g/mol
LogP3.01
Rot. Bonds3

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

2-(5-chloro-2-fluorophenyl)-2-(dimethylamino)ethanethiol (PubChem CID 116908834) has the molecular formula C10H13ClFNS and a molecular weight of 233.74 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-2-(dimethylamino)ethanethiol.

Molecular Properties

Compound Name2-(5-chloro-2-fluorophenyl)-2-(dimethylamino)ethanethiol
PubChem CID116908834
Molecular FormulaC10H13ClFNS
Molecular Weight233.74 g/mol
Exact Mass233.04
IUPAC Name2-(5-chloro-2-fluorophenyl)-2-(dimethylamino)ethanethiol
SMILESCN(C)C(CS)c1cc(Cl)ccc1F
InChIInChI=1S/C10H13ClFNS/c1-13(2)10(6-14)8-5-7(11)3-4-9(8)12/h3-5,10,14H,6H2,1-2H3
InChIKeyQTIBGPMQVXEYEY-UHFFFAOYSA-N
XLogP3.01
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.74
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-fluorophenyl)-3-(dimethylamino)propanenitrile
CID 116909950
1-(5-chloro-2-fluorophenyl)-1-N,1-N-dimethylpentane-1,4-diamine
CID 116905600
2-(5-chloro-2-fluorophenyl)-2-(methylamino)ethanethiol
CID 116830674
2-(5-chloro-2-fluorophenyl)-2-(dimethylamino)acetonitrile
CID 114859351
1-(4-chloro-2-fluorophenyl)-N,N-dimethylethane-1,2-diamine
CID 114842824
N-butan-2-yl-1-(5-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine
CID 114842864
1-(5-chloro-2-fluorophenyl)-N-methyl-N-propylethane-1,2-diamine
CID 114842862
1-(5-chloro-2-fluorophenyl)-N,N-bis(2-methylpropyl)ethane-1,2-diamine
CID 114842934
1-(5-chloro-2-fluorophenyl)-N-[(2-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 114842940
1-(5-chloro-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)ethane-1,2-diamine
CID 114843066
1-(5-chloro-2-fluorophenyl)-N-ethylpropan-1-amine
CID 114886330
1-(5-chloro-2-fluorophenyl)-N-ethyl-N-phenylethane-1,2-diamine
CID 114842813

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluorophenyl)-2-(dimethylamino)ethanethiol?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)-2-(dimethylamino)ethanethiol (CID 116908834) is 2-(5-chloro-2-fluorophenyl)-2-(dimethylamino)ethanethiol.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-2-(dimethylamino)ethanethiol?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-2-(dimethylamino)ethanethiol is CN(C)C(CS)c1cc(Cl)ccc1F.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-2-(dimethylamino)ethanethiol?
The InChIKey is QTIBGPMQVXEYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFNS/c1-13(2)10(6-14)8-5-7(11)3-4-9(8)12/h3-5,10,14H,6H2,1-2H3.
What are the key properties of 2-(5-chloro-2-fluorophenyl)-2-(dimethylamino)ethanethiol?
2-(5-chloro-2-fluorophenyl)-2-(dimethylamino)ethanethiol has a molecular weight of 233.74 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluorophenyl)-2-(dimethylamino)ethanethiol is sourced from PubChem (CID 116908834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).