6-(2-chloro-6-fluorophenoxy)hexane-1-thiol

C12H16ClFOS — CID 83052361

IUPAC6-(2-chloro-6-fluorophenoxy)hexane-1-thiol
SMILESFc1cccc(Cl)c1OCCCCCCS
InChIInChI=1S/C12H16ClFOS/c13-10-6-5-7-11(14)12(10)15-8-3-1-2-4-9-16/h5-7,16H,1-4,8-9H2
InChIKeyQEJFXGAVOPTXIO-UHFFFAOYSA-N
MW262.78 g/mol
LogP4.35
Rot. Bonds7

About 6-(2-chloro-6-fluorophenoxy)hexane-1-thiol

6-(2-chloro-6-fluorophenoxy)hexane-1-thiol (PubChem CID 83052361) has the molecular formula C12H16ClFOS and a molecular weight of 262.78 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenoxy)hexane-1-thiol.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenoxy)hexane-1-thiol
PubChem CID83052361
Molecular FormulaC12H16ClFOS
Molecular Weight262.78 g/mol
Exact Mass262.06
IUPAC Name6-(2-chloro-6-fluorophenoxy)hexane-1-thiol
SMILESFc1cccc(Cl)c1OCCCCCCS
InChIInChI=1S/C12H16ClFOS/c13-10-6-5-7-11(14)12(10)15-8-3-1-2-4-9-16/h5-7,16H,1-4,8-9H2
InChIKeyQEJFXGAVOPTXIO-UHFFFAOYSA-N
XLogP4.35
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(2-chloro-6-fluorophenoxy)hexane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-chloro-6-fluorophenoxy)ethanethiol
CID 83053804
5-(2-chloro-6-fluorophenoxy)pentane-1-sulfonyl chloride
CID 83053085
5-(2-chloro-6-fluorophenoxy)pentanenitrile
CID 83050668
6-(2-chloro-6-fluorophenoxy)hexan-2-one
CID 83051301
2-(6-chlorohexoxy)-1,3-difluorobenzene
CID 81268506
4-(2-chloro-6-fluorophenoxy)butanoic acid
CID 83051076
4-(2-chloro-6-fluorophenoxy)butanethioamide
CID 83051397
1,3-dichloro-2-(6-chlorohexoxy)benzene
CID 63499301
3-(2-chloro-6-fluorophenoxy)propanethioamide
CID 83051817
6-(2,6-difluorophenoxy)hexan-1-amine
CID 68648906
1-chloro-3-fluoro-2-(methoxymethoxy)benzene
CID 131130632
tert-butyl-[3-(2-chloro-6-fluorophenoxy)propoxy]-dimethylsilane
CID 141107768

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-fluorophenoxy)hexane-1-thiol?
The IUPAC name of 6-(2-chloro-6-fluorophenoxy)hexane-1-thiol (CID 83052361) is 6-(2-chloro-6-fluorophenoxy)hexane-1-thiol.
What is the SMILES notation for 6-(2-chloro-6-fluorophenoxy)hexane-1-thiol?
The canonical SMILES for 6-(2-chloro-6-fluorophenoxy)hexane-1-thiol is Fc1cccc(Cl)c1OCCCCCCS.
What is the InChIKey of 6-(2-chloro-6-fluorophenoxy)hexane-1-thiol?
The InChIKey is QEJFXGAVOPTXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFOS/c13-10-6-5-7-11(14)12(10)15-8-3-1-2-4-9-16/h5-7,16H,1-4,8-9H2.
What are the key properties of 6-(2-chloro-6-fluorophenoxy)hexane-1-thiol?
6-(2-chloro-6-fluorophenoxy)hexane-1-thiol has a molecular weight of 262.78 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenoxy)hexane-1-thiol is sourced from PubChem (CID 83052361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).