1-[13-(2-ethoxyethylsulfanyl)tridecyl]-2-fluorobenzene

C23H39FOS — CID 162744348

IUPAC1-[13-(2-ethoxyethylsulfanyl)tridecyl]-2-fluorobenzene
SMILESCCOCCSCCCCCCCCCCCCCc1ccccc1F
InChIInChI=1S/C23H39FOS/c1-2-25-19-21-26-20-15-11-9-7-5-3-4-6-8-10-12-16-22-17-13-14-18-23(22)24/h13-14,17-18H,2-12,15-16,19-21H2,1H3
InChIKeyBFJVNIZHUBOGSS-UHFFFAOYSA-N
MW382.63 g/mol
LogP7.43
Rot. Bonds18

About 1-[13-(2-ethoxyethylsulfanyl)tridecyl]-2-fluorobenzene

1-[13-(2-ethoxyethylsulfanyl)tridecyl]-2-fluorobenzene (PubChem CID 162744348) has the molecular formula C23H39FOS and a molecular weight of 382.63 g/mol. Its IUPAC name is 1-[13-(2-ethoxyethylsulfanyl)tridecyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-[13-(2-ethoxyethylsulfanyl)tridecyl]-2-fluorobenzene
PubChem CID162744348
Molecular FormulaC23H39FOS
Molecular Weight382.63 g/mol
Exact Mass382.27
IUPAC Name1-[13-(2-ethoxyethylsulfanyl)tridecyl]-2-fluorobenzene
SMILESCCOCCSCCCCCCCCCCCCCc1ccccc1F
InChIInChI=1S/C23H39FOS/c1-2-25-19-21-26-20-15-11-9-7-5-3-4-6-8-10-12-16-22-17-13-14-18-23(22)24/h13-14,17-18H,2-12,15-16,19-21H2,1H3
InChIKeyBFJVNIZHUBOGSS-UHFFFAOYSA-N
XLogP7.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 57.43
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

O-n-Butyl-S-benzyl-xanthate
CID 22192
[2-(Dodecylsulfanyl)ethyl]benzene
CID 232051
Ethoxy-phenethylsulfanyl-methanethione
CID 234034
2-[(4-Fluorobenzyl)thio]ethanol
CID 335545
2-[(3-Fluorobenzyl)thio]ethanol
CID 12779321
S-[(4-fluorophenyl)methyl] ethanethioate
CID 21082818
S-(2-fluoro-2-phenylethyl) ethanethioate
CID 162403156
S-[(1R,2R)-1-fluoro-1-phenylpropan-2-yl] ethanethioate
CID 162403619
S-[(1R,2R)-2-fluoro-1,2-diphenylethyl] ethanethioate
CID 162403928
Silver ionophore II
CID 4582460
Benzyl dodecyl sulfide
CID 10108410
Hexadecylsulfanylmethylbenzene
CID 13427895

Frequently Asked Questions

What is the IUPAC name of 1-[13-(2-ethoxyethylsulfanyl)tridecyl]-2-fluorobenzene?
The IUPAC name of 1-[13-(2-ethoxyethylsulfanyl)tridecyl]-2-fluorobenzene (CID 162744348) is 1-[13-(2-ethoxyethylsulfanyl)tridecyl]-2-fluorobenzene.
What is the SMILES notation for 1-[13-(2-ethoxyethylsulfanyl)tridecyl]-2-fluorobenzene?
The canonical SMILES for 1-[13-(2-ethoxyethylsulfanyl)tridecyl]-2-fluorobenzene is CCOCCSCCCCCCCCCCCCCc1ccccc1F.
What is the InChIKey of 1-[13-(2-ethoxyethylsulfanyl)tridecyl]-2-fluorobenzene?
The InChIKey is BFJVNIZHUBOGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39FOS/c1-2-25-19-21-26-20-15-11-9-7-5-3-4-6-8-10-12-16-22-17-13-14-18-23(22)24/h13-14,17-18H,2-12,15-16,19-21H2,1H3.
What are the key properties of 1-[13-(2-ethoxyethylsulfanyl)tridecyl]-2-fluorobenzene?
1-[13-(2-ethoxyethylsulfanyl)tridecyl]-2-fluorobenzene has a molecular weight of 382.63 g/mol, XLogP of 7.43, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[13-(2-ethoxyethylsulfanyl)tridecyl]-2-fluorobenzene is sourced from PubChem (CID 162744348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).