2-(2,2-diethoxyethylsulfanyl)-4-fluoro-1-methylbenzene

C13H19FO2S — CID 171807338

IUPAC2-(2,2-diethoxyethylsulfanyl)-4-fluoro-1-methylbenzene
SMILESCCOC(CSc1cc(F)ccc1C)OCC
InChIInChI=1S/C13H19FO2S/c1-4-15-13(16-5-2)9-17-12-8-11(14)7-6-10(12)3/h6-8,13H,4-5,9H2,1-3H3
InChIKeySVPCOZKLQLMOOA-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.63
Rot. Bonds7

About 2-(2,2-diethoxyethylsulfanyl)-4-fluoro-1-methylbenzene

2-(2,2-diethoxyethylsulfanyl)-4-fluoro-1-methylbenzene (PubChem CID 171807338) has the molecular formula C13H19FO2S and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-(2,2-diethoxyethylsulfanyl)-4-fluoro-1-methylbenzene.

Molecular Properties

Compound Name2-(2,2-diethoxyethylsulfanyl)-4-fluoro-1-methylbenzene
PubChem CID171807338
Molecular FormulaC13H19FO2S
Molecular Weight258.36 g/mol
Exact Mass258.11
IUPAC Name2-(2,2-diethoxyethylsulfanyl)-4-fluoro-1-methylbenzene
SMILESCCOC(CSc1cc(F)ccc1C)OCC
InChIInChI=1S/C13H19FO2S/c1-4-15-13(16-5-2)9-17-12-8-11(14)7-6-10(12)3/h6-8,13H,4-5,9H2,1-3H3
InChIKeySVPCOZKLQLMOOA-UHFFFAOYSA-N
XLogP3.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[1-Fluoro-3-(methoxymethoxy)propyl]sulfonyl-4-methylbenzene
CID 121011793
1-[(2,2-Diethoxyethyl)thio]-4-fluorobenzene
CID 12475295
{[(2,2-Dimethoxyethyl)sulfanyl]methyl}benzene
CID 238673
[(3,3-Diethoxypropyl)sulfanyl]benzene
CID 3746341
(2,2-Diethoxyethyl)(p-tolyl)sulfane
CID 7015317
[(2,2-Diethoxyethyl)sulfanyl]benzene
CID 12463580
1-[1-Fluoro-3-(methoxymethoxy)-2-methylsulfanylpropyl]sulfonyl-4-methylbenzene
CID 134875906
3,3-Diethoxypropylsulfanylmethylbenzene
CID 10610987
1-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanyl-2-methylbenzene
CID 10634598
1-[(2,2-Dimethoxyethyl)sulfanyl]-3-fluorobenzene
CID 18176371
1,1-Diethoxy-2-(3-fluoro-4-methylphenylthio)ethane
CID 18691585
1,1-Diethoxy-2-(3,5-difluoro-4-methylphenylthio)ethane
CID 18691589

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethoxyethylsulfanyl)-4-fluoro-1-methylbenzene?
The IUPAC name of 2-(2,2-diethoxyethylsulfanyl)-4-fluoro-1-methylbenzene (CID 171807338) is 2-(2,2-diethoxyethylsulfanyl)-4-fluoro-1-methylbenzene.
What is the SMILES notation for 2-(2,2-diethoxyethylsulfanyl)-4-fluoro-1-methylbenzene?
The canonical SMILES for 2-(2,2-diethoxyethylsulfanyl)-4-fluoro-1-methylbenzene is CCOC(CSc1cc(F)ccc1C)OCC.
What is the InChIKey of 2-(2,2-diethoxyethylsulfanyl)-4-fluoro-1-methylbenzene?
The InChIKey is SVPCOZKLQLMOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO2S/c1-4-15-13(16-5-2)9-17-12-8-11(14)7-6-10(12)3/h6-8,13H,4-5,9H2,1-3H3.
What are the key properties of 2-(2,2-diethoxyethylsulfanyl)-4-fluoro-1-methylbenzene?
2-(2,2-diethoxyethylsulfanyl)-4-fluoro-1-methylbenzene has a molecular weight of 258.36 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethoxyethylsulfanyl)-4-fluoro-1-methylbenzene is sourced from PubChem (CID 171807338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).