2-(2-chloro-4-fluorophenoxy)ethanethiol

C8H8ClFOS — CID 79019887

IUPAC2-(2-chloro-4-fluorophenoxy)ethanethiol
SMILESFc1ccc(OCCS)c(Cl)c1
InChIInChI=1S/C8H8ClFOS/c9-7-5-6(10)1-2-8(7)11-3-4-12/h1-2,5,12H,3-4H2
InChIKeyAFAKZLYLDHSPPH-UHFFFAOYSA-N
MW206.67 g/mol
LogP2.79
Rot. Bonds3

About 2-(2-chloro-4-fluorophenoxy)ethanethiol

2-(2-chloro-4-fluorophenoxy)ethanethiol (PubChem CID 79019887) has the molecular formula C8H8ClFOS and a molecular weight of 206.67 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenoxy)ethanethiol.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenoxy)ethanethiol
PubChem CID79019887
Molecular FormulaC8H8ClFOS
Molecular Weight206.67 g/mol
Exact Mass206.00
IUPAC Name2-(2-chloro-4-fluorophenoxy)ethanethiol
SMILESFc1ccc(OCCS)c(Cl)c1
InChIInChI=1S/C8H8ClFOS/c9-7-5-6(10)1-2-8(7)11-3-4-12/h1-2,5,12H,3-4H2
InChIKeyAFAKZLYLDHSPPH-UHFFFAOYSA-N
XLogP2.79
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.67
LogP ≤ 52.79
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

2-(2,4-difluorophenoxy)ethanethiol
CID 79002379
4-(2-chloro-4-fluorophenoxy)butan-1-amine
CID 60971169
2-chloro-1-[2-(2-chloroethoxy)ethoxy]-4-fluorobenzene
CID 63665649
3-(2-chloro-4-fluorophenoxy)propanoic acid
CID 16778332
2-[2-(2-chloro-4-fluorophenoxy)ethyl]-1,3-dioxolane
CID 82086347
N-[2-(2-chloro-4-fluorophenoxy)ethyl]-2,2,2-trifluoroethanamine
CID 55093296
5-(2-chloro-4-fluorophenoxy)-N-ethylpentan-1-amine
CID 62451735
2-chloro-4-fluoro-1-phenylmethoxybenzene
CID 58086731
methyl N-[2-(2-chloro-4-fluorophenoxy)ethyl]carbamate
CID 113102971
2-[4-[2-(2-chloro-4-fluorophenoxy)ethoxy]phenyl]ethanamine
CID 60971172
2-(2-chloro-4-fluorophenoxy)ethyl N-methylcarbamate
CID 146277256
N-[3-(2-chloro-4-fluorophenoxy)propyl]cyclopentanamine
CID 62598567

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenoxy)ethanethiol?
The IUPAC name of 2-(2-chloro-4-fluorophenoxy)ethanethiol (CID 79019887) is 2-(2-chloro-4-fluorophenoxy)ethanethiol.
What is the SMILES notation for 2-(2-chloro-4-fluorophenoxy)ethanethiol?
The canonical SMILES for 2-(2-chloro-4-fluorophenoxy)ethanethiol is Fc1ccc(OCCS)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-fluorophenoxy)ethanethiol?
The InChIKey is AFAKZLYLDHSPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFOS/c9-7-5-6(10)1-2-8(7)11-3-4-12/h1-2,5,12H,3-4H2.
What are the key properties of 2-(2-chloro-4-fluorophenoxy)ethanethiol?
2-(2-chloro-4-fluorophenoxy)ethanethiol has a molecular weight of 206.67 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenoxy)ethanethiol is sourced from PubChem (CID 79019887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).