1-[bis(ethylsulfanyl)methyl]-4-fluorobenzene

C11H15FS2 — CID 11651553

IUPAC1-[bis(ethylsulfanyl)methyl]-4-fluorobenzene
SMILESCCSC(SCC)c1ccc(F)cc1
InChIInChI=1S/C11H15FS2/c1-3-13-11(14-4-2)9-5-7-10(12)8-6-9/h5-8,11H,3-4H2,1-2H3
InChIKeyNVIVINAFTVHZKK-UHFFFAOYSA-N
MW230.37 g/mol
LogP4.33
Rot. Bonds5

About 1-[bis(ethylsulfanyl)methyl]-4-fluorobenzene

1-[bis(ethylsulfanyl)methyl]-4-fluorobenzene (PubChem CID 11651553) has the molecular formula C11H15FS2 and a molecular weight of 230.37 g/mol. Its IUPAC name is 1-[bis(ethylsulfanyl)methyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[bis(ethylsulfanyl)methyl]-4-fluorobenzene
PubChem CID11651553
Molecular FormulaC11H15FS2
Molecular Weight230.37 g/mol
Exact Mass230.06
IUPAC Name1-[bis(ethylsulfanyl)methyl]-4-fluorobenzene
SMILESCCSC(SCC)c1ccc(F)cc1
InChIInChI=1S/C11H15FS2/c1-3-13-11(14-4-2)9-5-7-10(12)8-6-9/h5-8,11H,3-4H2,1-2H3
InChIKeyNVIVINAFTVHZKK-UHFFFAOYSA-N
XLogP4.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(ethylsulfanyl)methyl]-4-fluorobenzene?
The IUPAC name of 1-[bis(ethylsulfanyl)methyl]-4-fluorobenzene (CID 11651553) is 1-[bis(ethylsulfanyl)methyl]-4-fluorobenzene.
What is the SMILES notation for 1-[bis(ethylsulfanyl)methyl]-4-fluorobenzene?
The canonical SMILES for 1-[bis(ethylsulfanyl)methyl]-4-fluorobenzene is CCSC(SCC)c1ccc(F)cc1.
What is the InChIKey of 1-[bis(ethylsulfanyl)methyl]-4-fluorobenzene?
The InChIKey is NVIVINAFTVHZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FS2/c1-3-13-11(14-4-2)9-5-7-10(12)8-6-9/h5-8,11H,3-4H2,1-2H3.
What are the key properties of 1-[bis(ethylsulfanyl)methyl]-4-fluorobenzene?
1-[bis(ethylsulfanyl)methyl]-4-fluorobenzene has a molecular weight of 230.37 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(ethylsulfanyl)methyl]-4-fluorobenzene is sourced from PubChem (CID 11651553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).