2-(3-ethylsulfanylpropoxy)-4-fluoro-1-methylbenzene

C12H17FOS — CID 102975398

IUPAC2-(3-ethylsulfanylpropoxy)-4-fluoro-1-methylbenzene
SMILESCCSCCCOc1cc(F)ccc1C
InChIInChI=1S/C12H17FOS/c1-3-15-8-4-7-14-12-9-11(13)6-5-10(12)2/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyYPVKMAMLUNEPQI-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.66
Rot. Bonds6

About 2-(3-ethylsulfanylpropoxy)-4-fluoro-1-methylbenzene

2-(3-ethylsulfanylpropoxy)-4-fluoro-1-methylbenzene (PubChem CID 102975398) has the molecular formula C12H17FOS and a molecular weight of 228.33 g/mol. Its IUPAC name is 2-(3-ethylsulfanylpropoxy)-4-fluoro-1-methylbenzene.

Molecular Properties

Compound Name2-(3-ethylsulfanylpropoxy)-4-fluoro-1-methylbenzene
PubChem CID102975398
Molecular FormulaC12H17FOS
Molecular Weight228.33 g/mol
Exact Mass228.10
IUPAC Name2-(3-ethylsulfanylpropoxy)-4-fluoro-1-methylbenzene
SMILESCCSCCCOc1cc(F)ccc1C
InChIInChI=1S/C12H17FOS/c1-3-15-8-4-7-14-12-9-11(13)6-5-10(12)2/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyYPVKMAMLUNEPQI-UHFFFAOYSA-N
XLogP3.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(3-ethylsulfanylpropoxy)-4-fluorobenzene
CID 115649833
2-(6-chlorohexoxy)-4-fluoro-1-methylbenzene
CID 102981403
N-ethyl-4-(5-fluoro-2-methylphenoxy)butan-1-amine
CID 102986467
N-[[2-(3-ethylsulfanylpropoxy)-5-fluorophenyl]methyl]-2-methoxyethanamine
CID 107696885
6-(5-fluoro-2-methylphenoxy)hexane-1-thiol
CID 102988847
4-bromo-2-(2-ethylsulfanylethoxy)-1-methylbenzene
CID 107284056
6-(5-fluoro-2-methylphenoxy)-N-propylhexan-1-amine
CID 102986433
N-[2-(5-fluoro-2-methylphenoxy)ethyl]-2-methoxyethanamine
CID 102987264
3-(5-fluoro-2-methylphenoxy)propanethioamide
CID 102981847
[4-(3-ethylsulfanylpropoxy)-3-fluorophenyl]methanamine
CID 107686239
2-(cyclopropylmethoxy)-4-fluoro-1-methylbenzene;propane
CID 162532018
N-[2-(5-fluoro-2-methylphenoxy)ethyl]-2-methylpropan-1-amine
CID 102986518

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanylpropoxy)-4-fluoro-1-methylbenzene?
The IUPAC name of 2-(3-ethylsulfanylpropoxy)-4-fluoro-1-methylbenzene (CID 102975398) is 2-(3-ethylsulfanylpropoxy)-4-fluoro-1-methylbenzene.
What is the SMILES notation for 2-(3-ethylsulfanylpropoxy)-4-fluoro-1-methylbenzene?
The canonical SMILES for 2-(3-ethylsulfanylpropoxy)-4-fluoro-1-methylbenzene is CCSCCCOc1cc(F)ccc1C.
What is the InChIKey of 2-(3-ethylsulfanylpropoxy)-4-fluoro-1-methylbenzene?
The InChIKey is YPVKMAMLUNEPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FOS/c1-3-15-8-4-7-14-12-9-11(13)6-5-10(12)2/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 2-(3-ethylsulfanylpropoxy)-4-fluoro-1-methylbenzene?
2-(3-ethylsulfanylpropoxy)-4-fluoro-1-methylbenzene has a molecular weight of 228.33 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanylpropoxy)-4-fluoro-1-methylbenzene is sourced from PubChem (CID 102975398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).