9-(3-fluoro-4-methylphenoxy)nonane-1-thiol

C16H25FOS — CID 107171679

IUPAC9-(3-fluoro-4-methylphenoxy)nonane-1-thiol
SMILESCc1ccc(OCCCCCCCCCS)cc1F
InChIInChI=1S/C16H25FOS/c1-14-9-10-15(13-16(14)17)18-11-7-5-3-2-4-6-8-12-19/h9-10,13,19H,2-8,11-12H2,1H3
InChIKeyOWFFQHUYHHGZDJ-UHFFFAOYSA-N
MW284.44 g/mol
LogP5.17
Rot. Bonds10

About 9-(3-fluoro-4-methylphenoxy)nonane-1-thiol

9-(3-fluoro-4-methylphenoxy)nonane-1-thiol (PubChem CID 107171679) has the molecular formula C16H25FOS and a molecular weight of 284.44 g/mol. Its IUPAC name is 9-(3-fluoro-4-methylphenoxy)nonane-1-thiol.

Molecular Properties

Compound Name9-(3-fluoro-4-methylphenoxy)nonane-1-thiol
PubChem CID107171679
Molecular FormulaC16H25FOS
Molecular Weight284.44 g/mol
Exact Mass284.16
IUPAC Name9-(3-fluoro-4-methylphenoxy)nonane-1-thiol
SMILESCc1ccc(OCCCCCCCCCS)cc1F
InChIInChI=1S/C16H25FOS/c1-14-9-10-15(13-16(14)17)18-11-7-5-3-2-4-6-8-12-19/h9-10,13,19H,2-8,11-12H2,1H3
InChIKeyOWFFQHUYHHGZDJ-UHFFFAOYSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 55.17
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-fluoro-4-hexoxy-1-methylbenzene
CID 58718900
3-(3-fluoro-4-methylphenoxy)propan-1-ol
CID 107170036
2-fluoro-4-(4-methoxybutoxy)-1-methylbenzene
CID 107171353
2-fluoro-4-(2-methoxyethoxy)-1-methylbenzene
CID 21363868
4-(4-bromo-3-methylphenoxy)butane-1-thiol
CID 83134310
2-fluoro-1-methyl-4-(4-methylpentoxy)benzene
CID 107171422
2-fluoro-1-methyl-4-(4-phenylbutoxy)benzene
CID 107171456
6-(5-fluoro-2-methylphenoxy)hexane-1-thiol
CID 102988847
6-(3-fluoro-4-methylphenoxy)hexan-3-one
CID 107169821
2-fluoro-4-(fluoromethoxy)-1-methylbenzene;fluoromethane
CID 91055854
[4-[3-(3-fluoro-4-methylphenoxy)propoxy]phenyl]methanamine
CID 107168782
4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
CID 2227623

Frequently Asked Questions

What is the IUPAC name of 9-(3-fluoro-4-methylphenoxy)nonane-1-thiol?
The IUPAC name of 9-(3-fluoro-4-methylphenoxy)nonane-1-thiol (CID 107171679) is 9-(3-fluoro-4-methylphenoxy)nonane-1-thiol.
What is the SMILES notation for 9-(3-fluoro-4-methylphenoxy)nonane-1-thiol?
The canonical SMILES for 9-(3-fluoro-4-methylphenoxy)nonane-1-thiol is Cc1ccc(OCCCCCCCCCS)cc1F.
What is the InChIKey of 9-(3-fluoro-4-methylphenoxy)nonane-1-thiol?
The InChIKey is OWFFQHUYHHGZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FOS/c1-14-9-10-15(13-16(14)17)18-11-7-5-3-2-4-6-8-12-19/h9-10,13,19H,2-8,11-12H2,1H3.
What are the key properties of 9-(3-fluoro-4-methylphenoxy)nonane-1-thiol?
9-(3-fluoro-4-methylphenoxy)nonane-1-thiol has a molecular weight of 284.44 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-fluoro-4-methylphenoxy)nonane-1-thiol is sourced from PubChem (CID 107171679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).