2-amino-1-(2,5-difluorophenyl)ethanethiol

C8H9F2NS — CID 116868604

IUPAC2-amino-1-(2,5-difluorophenyl)ethanethiol
SMILESNCC(S)c1cc(F)ccc1F
InChIInChI=1S/C8H9F2NS/c9-5-1-2-7(10)6(3-5)8(12)4-11/h1-3,8,12H,4,11H2
InChIKeyHTSIGTDXKLQAJN-UHFFFAOYSA-N
MW189.23 g/mol
LogP1.89
Rot. Bonds2

About 2-amino-1-(2,5-difluorophenyl)ethanethiol

2-amino-1-(2,5-difluorophenyl)ethanethiol (PubChem CID 116868604) has the molecular formula C8H9F2NS and a molecular weight of 189.23 g/mol. Its IUPAC name is 2-amino-1-(2,5-difluorophenyl)ethanethiol.

Molecular Properties

Compound Name2-amino-1-(2,5-difluorophenyl)ethanethiol
PubChem CID116868604
Molecular FormulaC8H9F2NS
Molecular Weight189.23 g/mol
Exact Mass189.04
IUPAC Name2-amino-1-(2,5-difluorophenyl)ethanethiol
SMILESNCC(S)c1cc(F)ccc1F
InChIInChI=1S/C8H9F2NS/c9-5-1-2-7(10)6(3-5)8(12)4-11/h1-3,8,12H,4,11H2
InChIKeyHTSIGTDXKLQAJN-UHFFFAOYSA-N
XLogP1.89
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 51.89
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

2-(2,5-difluorophenyl)-3,3,3-trifluoropropan-1-amine
CID 82534397
1-amino-4-(2,5-difluorophenyl)pentan-2-ol
CID 83936130
(1R)-1-(2,5-difluorophenyl)butane-1,4-diamine
CID 171204237
3-amino-1-(2,5-difluorophenyl)propan-1-ol
CID 64989517
(1R)-3-amino-1-(2,5-difluorophenyl)propan-1-ol
CID 93182256
(2R)-2-(2,5-difluorophenyl)-2-pyrrolidin-1-ylethanamine
CID 93285194
(1R)-1-(2,5-difluorophenyl)pentane-1,5-diamine
CID 171204239
2-(2,5-difluorophenyl)-2-(2,2-dimethylhydrazinyl)ethanamine
CID 83012141
(1S)-1-(2,5-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171223814
(1S)-1-(2,5-difluorophenyl)ethanamine;hydrochloride
CID 53484729
[3-(aminomethyl)phenyl]-(2,5-difluorophenyl)methanamine
CID 116936966
1-(2,5-difluorophenyl)-N-(2-fluorophenyl)ethane-1,2-diamine
CID 65377111

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2,5-difluorophenyl)ethanethiol?
The IUPAC name of 2-amino-1-(2,5-difluorophenyl)ethanethiol (CID 116868604) is 2-amino-1-(2,5-difluorophenyl)ethanethiol.
What is the SMILES notation for 2-amino-1-(2,5-difluorophenyl)ethanethiol?
The canonical SMILES for 2-amino-1-(2,5-difluorophenyl)ethanethiol is NCC(S)c1cc(F)ccc1F.
What is the InChIKey of 2-amino-1-(2,5-difluorophenyl)ethanethiol?
The InChIKey is HTSIGTDXKLQAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NS/c9-5-1-2-7(10)6(3-5)8(12)4-11/h1-3,8,12H,4,11H2.
What are the key properties of 2-amino-1-(2,5-difluorophenyl)ethanethiol?
2-amino-1-(2,5-difluorophenyl)ethanethiol has a molecular weight of 189.23 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2,5-difluorophenyl)ethanethiol is sourced from PubChem (CID 116868604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).