6-(5-fluoro-2-methylphenoxy)hexane-1-thiol

C13H19FOS — CID 102988847

IUPAC6-(5-fluoro-2-methylphenoxy)hexane-1-thiol
SMILESCc1ccc(F)cc1OCCCCCCS
InChIInChI=1S/C13H19FOS/c1-11-6-7-12(14)10-13(11)15-8-4-2-3-5-9-16/h6-7,10,16H,2-5,8-9H2,1H3
InChIKeyBZNGGIHWSUZHJX-UHFFFAOYSA-N
MW242.36 g/mol
LogP4.00
Rot. Bonds7

About 6-(5-fluoro-2-methylphenoxy)hexane-1-thiol

6-(5-fluoro-2-methylphenoxy)hexane-1-thiol (PubChem CID 102988847) has the molecular formula C13H19FOS and a molecular weight of 242.36 g/mol. Its IUPAC name is 6-(5-fluoro-2-methylphenoxy)hexane-1-thiol.

Molecular Properties

Compound Name6-(5-fluoro-2-methylphenoxy)hexane-1-thiol
PubChem CID102988847
Molecular FormulaC13H19FOS
Molecular Weight242.36 g/mol
Exact Mass242.11
IUPAC Name6-(5-fluoro-2-methylphenoxy)hexane-1-thiol
SMILESCc1ccc(F)cc1OCCCCCCS
InChIInChI=1S/C13H19FOS/c1-11-6-7-12(14)10-13(11)15-8-4-2-3-5-9-16/h6-7,10,16H,2-5,8-9H2,1H3
InChIKeyBZNGGIHWSUZHJX-UHFFFAOYSA-N
XLogP4.00
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 54.00
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'}

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Related Compounds

2-(6-chlorohexoxy)-4-fluoro-1-methylbenzene
CID 102981403
5-(5-bromo-2-methylphenoxy)pentane-1-thiol
CID 107287321
6-(5-fluoro-2-methylphenoxy)-N-propylhexan-1-amine
CID 102986433
N-ethyl-4-(5-fluoro-2-methylphenoxy)butan-1-amine
CID 102986467
4-(2-methylphenoxy)butane-1-thiol
CID 2063623
9-(3-fluoro-4-methylphenoxy)nonane-1-thiol
CID 107171679
2-(3-ethylsulfanylpropoxy)-4-fluoro-1-methylbenzene
CID 102975398
6-(5-fluoro-2-methylphenoxy)hexanehydrazide
CID 102987680
N-[2-(5-fluoro-2-methylphenoxy)ethyl]-2-methoxyethanamine
CID 102987264
N-[2-(5-fluoro-2-methylphenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 102987235
3-(5-fluoro-2-methylphenoxy)propanethioamide
CID 102981847
N-[2-(5-fluoro-2-methylphenoxy)ethyl]-2-methylpropan-1-amine
CID 102986518

Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoro-2-methylphenoxy)hexane-1-thiol?
The IUPAC name of 6-(5-fluoro-2-methylphenoxy)hexane-1-thiol (CID 102988847) is 6-(5-fluoro-2-methylphenoxy)hexane-1-thiol.
What is the SMILES notation for 6-(5-fluoro-2-methylphenoxy)hexane-1-thiol?
The canonical SMILES for 6-(5-fluoro-2-methylphenoxy)hexane-1-thiol is Cc1ccc(F)cc1OCCCCCCS.
What is the InChIKey of 6-(5-fluoro-2-methylphenoxy)hexane-1-thiol?
The InChIKey is BZNGGIHWSUZHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FOS/c1-11-6-7-12(14)10-13(11)15-8-4-2-3-5-9-16/h6-7,10,16H,2-5,8-9H2,1H3.
What are the key properties of 6-(5-fluoro-2-methylphenoxy)hexane-1-thiol?
6-(5-fluoro-2-methylphenoxy)hexane-1-thiol has a molecular weight of 242.36 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-2-methylphenoxy)hexane-1-thiol is sourced from PubChem (CID 102988847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).