4-fluoro-3-(3-methoxypropoxy)benzenethiol

C10H13FO2S — CID 155339686

IUPAC4-fluoro-3-(3-methoxypropoxy)benzenethiol
SMILESCOCCCOc1cc(S)ccc1F
InChIInChI=1S/C10H13FO2S/c1-12-5-2-6-13-10-7-8(14)3-4-9(10)11/h3-4,7,14H,2,5-6H2,1H3
InChIKeyBTDGUIYMYQYTHQ-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.53
Rot. Bonds5

About 4-fluoro-3-(3-methoxypropoxy)benzenethiol

4-fluoro-3-(3-methoxypropoxy)benzenethiol (PubChem CID 155339686) has the molecular formula C10H13FO2S and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-fluoro-3-(3-methoxypropoxy)benzenethiol.

Molecular Properties

Compound Name4-fluoro-3-(3-methoxypropoxy)benzenethiol
PubChem CID155339686
Molecular FormulaC10H13FO2S
Molecular Weight216.28 g/mol
Exact Mass216.06
IUPAC Name4-fluoro-3-(3-methoxypropoxy)benzenethiol
SMILESCOCCCOc1cc(S)ccc1F
InChIInChI=1S/C10H13FO2S/c1-12-5-2-6-13-10-7-8(14)3-4-9(10)11/h3-4,7,14H,2,5-6H2,1H3
InChIKeyBTDGUIYMYQYTHQ-UHFFFAOYSA-N
XLogP2.53
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-methoxypropyl 2-fluoro-5-sulfanylbenzoate
CID 107018250
(2S)-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-amine
CID 125466344
1-fluoro-2-[3-(2-methoxyethoxy)propoxy]benzene
CID 103413941
3,4-dipropoxybenzenethiol
CID 28939740
1-(4-fluoro-3-methoxyphenyl)-4-methoxybutan-1-one
CID 115815632
3-butoxy-4-fluorophenol
CID 174949463
1,4-difluoro-2-hexoxybenzene
CID 23437312
2-(2-methoxyethoxy)ethyl 2-fluoro-5-sulfanylbenzoate
CID 107019067
1-[3-fluoro-4-(3-methoxypropoxy)phenyl]pyrrolidine
CID 168514292
5-fluoro-2-(4-methoxybutoxy)aniline
CID 104646776
[2,4-difluoro-5-(2-methoxyethoxy)phenyl]boronic acid
CID 53216565
2-bromo-1-fluoro-4-(4-methoxybutoxy)benzene
CID 115903983

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(3-methoxypropoxy)benzenethiol?
The IUPAC name of 4-fluoro-3-(3-methoxypropoxy)benzenethiol (CID 155339686) is 4-fluoro-3-(3-methoxypropoxy)benzenethiol.
What is the SMILES notation for 4-fluoro-3-(3-methoxypropoxy)benzenethiol?
The canonical SMILES for 4-fluoro-3-(3-methoxypropoxy)benzenethiol is COCCCOc1cc(S)ccc1F.
What is the InChIKey of 4-fluoro-3-(3-methoxypropoxy)benzenethiol?
The InChIKey is BTDGUIYMYQYTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO2S/c1-12-5-2-6-13-10-7-8(14)3-4-9(10)11/h3-4,7,14H,2,5-6H2,1H3.
What are the key properties of 4-fluoro-3-(3-methoxypropoxy)benzenethiol?
4-fluoro-3-(3-methoxypropoxy)benzenethiol has a molecular weight of 216.28 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(3-methoxypropoxy)benzenethiol is sourced from PubChem (CID 155339686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).