1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene

C10H13FO2S — CID 18176371

IUPAC1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene
SMILESCOC(CSc1cccc(F)c1)OC
InChIInChI=1S/C10H13FO2S/c1-12-10(13-2)7-14-9-5-3-4-8(11)6-9/h3-6,10H,7H2,1-2H3
InChIKeyPLFBBWHEZPAPQF-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.54
Rot. Bonds5

About 1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene

1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene (PubChem CID 18176371) has the molecular formula C10H13FO2S and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene.

Molecular Properties

Compound Name1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene
PubChem CID18176371
Molecular FormulaC10H13FO2S
Molecular Weight216.28 g/mol
Exact Mass216.06
IUPAC Name1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene
SMILESCOC(CSc1cccc(F)c1)OC
InChIInChI=1S/C10H13FO2S/c1-12-10(13-2)7-14-9-5-3-4-8(11)6-9/h3-6,10H,7H2,1-2H3
InChIKeyPLFBBWHEZPAPQF-UHFFFAOYSA-N
XLogP2.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.54
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

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CID 11148583
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CID 588223
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[(2-Ethoxyethyl)sulfanyl]benzene
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3-[(3-Fluorophenyl)sulfinylmethyl]-3-methyloxetane
CID 171356539
4-(4-Fluorophenyl)thiomethyl-5-methyl-1,3-dioxol-2-one
CID 194926
(2,2,2-Trifluoro-1-methoxyethyl)sulfanylbenzene
CID 11276083
1-Acetoxy-2,2,2-trifluoroethylphenyl sulfide
CID 11482080
1-[(2,2-Diethoxyethyl)thio]-4-fluorobenzene
CID 12475295
Benzene, ((2,2-dimethoxyethyl)sulfonyl)-
CID 554535
[(3,3-Diethoxypropyl)sulfanyl]benzene
CID 3746341
[(2,2-Diethoxyethyl)sulfanyl]benzene
CID 12463580

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene?
The IUPAC name of 1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene (CID 18176371) is 1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene.
What is the SMILES notation for 1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene?
The canonical SMILES for 1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene is COC(CSc1cccc(F)c1)OC.
What is the InChIKey of 1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene?
The InChIKey is PLFBBWHEZPAPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO2S/c1-12-10(13-2)7-14-9-5-3-4-8(11)6-9/h3-6,10H,7H2,1-2H3.
What are the key properties of 1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene?
1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene has a molecular weight of 216.28 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethylsulfanyl)-3-fluorobenzene is sourced from PubChem (CID 18176371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).