1,3,5-trifluoro-2-[13-(2-methoxyethylsulfanyl)tridecyl]benzene

C22H35F3OS — CID 162744229

IUPAC1,3,5-trifluoro-2-[13-(2-methoxyethylsulfanyl)tridecyl]benzene
SMILESCOCCSCCCCCCCCCCCCCc1c(F)cc(F)cc1F
InChIInChI=1S/C22H35F3OS/c1-26-14-16-27-15-12-10-8-6-4-2-3-5-7-9-11-13-20-21(24)17-19(23)18-22(20)25/h17-18H,2-16H2,1H3
InChIKeyQGRQICDIJDKIST-UHFFFAOYSA-N
MW404.58 g/mol
LogP7.32
Rot. Bonds17

About 1,3,5-trifluoro-2-[13-(2-methoxyethylsulfanyl)tridecyl]benzene

1,3,5-trifluoro-2-[13-(2-methoxyethylsulfanyl)tridecyl]benzene (PubChem CID 162744229) has the molecular formula C22H35F3OS and a molecular weight of 404.58 g/mol. Its IUPAC name is 1,3,5-trifluoro-2-[13-(2-methoxyethylsulfanyl)tridecyl]benzene.

Molecular Properties

Compound Name1,3,5-trifluoro-2-[13-(2-methoxyethylsulfanyl)tridecyl]benzene
PubChem CID162744229
Molecular FormulaC22H35F3OS
Molecular Weight404.58 g/mol
Exact Mass404.24
IUPAC Name1,3,5-trifluoro-2-[13-(2-methoxyethylsulfanyl)tridecyl]benzene
SMILESCOCCSCCCCCCCCCCCCCc1c(F)cc(F)cc1F
InChIInChI=1S/C22H35F3OS/c1-26-14-16-27-15-12-10-8-6-4-2-3-5-7-9-11-13-20-21(24)17-19(23)18-22(20)25/h17-18H,2-16H2,1H3
InChIKeyQGRQICDIJDKIST-UHFFFAOYSA-N
XLogP7.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 57.32
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

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O-butyl (3-fluorophenyl)methylsulfanylmethanethioate
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CID 18511871
2-{[Bis(4-fluorophenyl)methyl]sulfanyl}ethan-1-ol
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2-((2-Fluorobenzyl)thio)ethanol
CID 20206490
2-[(2,3-Difluorophenyl)methyl]-2-hexyl-1,3-dithiolane
CID 22461961

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trifluoro-2-[13-(2-methoxyethylsulfanyl)tridecyl]benzene?
The IUPAC name of 1,3,5-trifluoro-2-[13-(2-methoxyethylsulfanyl)tridecyl]benzene (CID 162744229) is 1,3,5-trifluoro-2-[13-(2-methoxyethylsulfanyl)tridecyl]benzene.
What is the SMILES notation for 1,3,5-trifluoro-2-[13-(2-methoxyethylsulfanyl)tridecyl]benzene?
The canonical SMILES for 1,3,5-trifluoro-2-[13-(2-methoxyethylsulfanyl)tridecyl]benzene is COCCSCCCCCCCCCCCCCc1c(F)cc(F)cc1F.
What is the InChIKey of 1,3,5-trifluoro-2-[13-(2-methoxyethylsulfanyl)tridecyl]benzene?
The InChIKey is QGRQICDIJDKIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3OS/c1-26-14-16-27-15-12-10-8-6-4-2-3-5-7-9-11-13-20-21(24)17-19(23)18-22(20)25/h17-18H,2-16H2,1H3.
What are the key properties of 1,3,5-trifluoro-2-[13-(2-methoxyethylsulfanyl)tridecyl]benzene?
1,3,5-trifluoro-2-[13-(2-methoxyethylsulfanyl)tridecyl]benzene has a molecular weight of 404.58 g/mol, XLogP of 7.32, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trifluoro-2-[13-(2-methoxyethylsulfanyl)tridecyl]benzene is sourced from PubChem (CID 162744229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).