3-fluoro-5-pentoxybenzenethiol

C11H15FOS — CID 91655201

IUPAC3-fluoro-5-pentoxybenzenethiol
SMILESCCCCCOc1cc(F)cc(S)c1
InChIInChI=1S/C11H15FOS/c1-2-3-4-5-13-10-6-9(12)7-11(14)8-10/h6-8,14H,2-5H2,1H3
InChIKeyOSULCYICIUAUOB-UHFFFAOYSA-N
MW214.31 g/mol
LogP3.68
Rot. Bonds5

About 3-fluoro-5-pentoxybenzenethiol

3-fluoro-5-pentoxybenzenethiol (PubChem CID 91655201) has the molecular formula C11H15FOS and a molecular weight of 214.31 g/mol. Its IUPAC name is 3-fluoro-5-pentoxybenzenethiol.

Molecular Properties

Compound Name3-fluoro-5-pentoxybenzenethiol
PubChem CID91655201
Molecular FormulaC11H15FOS
Molecular Weight214.31 g/mol
Exact Mass214.08
IUPAC Name3-fluoro-5-pentoxybenzenethiol
SMILESCCCCCOc1cc(F)cc(S)c1
InChIInChI=1S/C11H15FOS/c1-2-3-4-5-13-10-6-9(12)7-11(14)8-10/h6-8,14H,2-5H2,1H3
InChIKeyOSULCYICIUAUOB-UHFFFAOYSA-N
XLogP3.68
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.68
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

1-bromo-3-fluoro-5-pentoxybenzene
CID 79015676
1-(3-fluoro-5-pentoxyphenyl)ethanol
CID 91657933
(1S)-1-(3-fluoro-5-pentoxyphenyl)ethanol
CID 97294401
3,5-difluoro-4-hexoxybenzenethiol
CID 91657934
N-[2-(3,5-difluorophenoxy)ethyl]hexan-1-amine
CID 62783809
3,5-difluoro-2-pentoxybenzenethiol
CID 91655651
bromozinc(1+);1-fluoro-3-pentoxybenzene-5-ide
CID 146002008
1,3,5-tributoxybenzene
CID 15933337
1-(4-chlorobutoxy)-3,5-difluorobenzene
CID 62785225
4-butoxy-2,6-dimethylbenzenethiol
CID 91655340
1,4-dipentoxybenzene
CID 18314717
3-fluoro-5-propoxyaniline
CID 80752315

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-pentoxybenzenethiol?
The IUPAC name of 3-fluoro-5-pentoxybenzenethiol (CID 91655201) is 3-fluoro-5-pentoxybenzenethiol.
What is the SMILES notation for 3-fluoro-5-pentoxybenzenethiol?
The canonical SMILES for 3-fluoro-5-pentoxybenzenethiol is CCCCCOc1cc(F)cc(S)c1.
What is the InChIKey of 3-fluoro-5-pentoxybenzenethiol?
The InChIKey is OSULCYICIUAUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FOS/c1-2-3-4-5-13-10-6-9(12)7-11(14)8-10/h6-8,14H,2-5H2,1H3.
What are the key properties of 3-fluoro-5-pentoxybenzenethiol?
3-fluoro-5-pentoxybenzenethiol has a molecular weight of 214.31 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-pentoxybenzenethiol is sourced from PubChem (CID 91655201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).