1-fluoro-4-[12-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]dodecyl]benzene

C24H41FOS — CID 170688942

IUPAC1-fluoro-4-[12-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]dodecyl]benzene
SMILESCC(C)(C)OCCSCCCCCCCCCCCCc1ccc(F)cc1
InChIInChI=1S/C24H41FOS/c1-24(2,3)26-19-21-27-20-13-11-9-7-5-4-6-8-10-12-14-22-15-17-23(25)18-16-22/h15-18H,4-14,19-21H2,1-3H3
InChIKeyQZYMUQSOJLGEPV-UHFFFAOYSA-N
MW396.66 g/mol
LogP7.82
Rot. Bonds16

About 1-fluoro-4-[12-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]dodecyl]benzene

1-fluoro-4-[12-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]dodecyl]benzene (PubChem CID 170688942) has the molecular formula C24H41FOS and a molecular weight of 396.66 g/mol. Its IUPAC name is 1-fluoro-4-[12-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]dodecyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[12-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]dodecyl]benzene
PubChem CID170688942
Molecular FormulaC24H41FOS
Molecular Weight396.66 g/mol
Exact Mass396.29
IUPAC Name1-fluoro-4-[12-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]dodecyl]benzene
SMILESCC(C)(C)OCCSCCCCCCCCCCCCc1ccc(F)cc1
InChIInChI=1S/C24H41FOS/c1-24(2,3)26-19-21-27-20-13-11-9-7-5-4-6-8-10-12-14-22-15-17-23(25)18-16-22/h15-18H,4-14,19-21H2,1-3H3
InChIKeyQZYMUQSOJLGEPV-UHFFFAOYSA-N
XLogP7.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 57.82
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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CID 4582460
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2-[2-(3,4-Difluorophenyl)-1,1-difluoroethyl]-5-propoxy-1,3-dithiane
CID 18344122
O-(2-methylpropyl) (3-fluorophenyl)methylsulfanylmethanethioate
CID 18511871
Thioacetic acid S-[2-(4-fluoro-phenyl)-ethyl]ester
CID 23577239
1-(4-Ethyl-6-ethylsulfanyl-6-methylhept-2-enyl)-4-fluorobenzene
CID 54551058
Ethyl 2-[bis(4-fluorophenyl)methylsulfanyl]acetate
CID 60464372
Tert-butyl 2-[(4-fluorophenyl)methylsulfanyl]acetate
CID 80157755
S-[2-(2-fluorophenyl)ethyl] ethanethioate
CID 86019059

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[12-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]dodecyl]benzene?
The IUPAC name of 1-fluoro-4-[12-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]dodecyl]benzene (CID 170688942) is 1-fluoro-4-[12-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]dodecyl]benzene.
What is the SMILES notation for 1-fluoro-4-[12-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]dodecyl]benzene?
The canonical SMILES for 1-fluoro-4-[12-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]dodecyl]benzene is CC(C)(C)OCCSCCCCCCCCCCCCc1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-[12-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]dodecyl]benzene?
The InChIKey is QZYMUQSOJLGEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41FOS/c1-24(2,3)26-19-21-27-20-13-11-9-7-5-4-6-8-10-12-14-22-15-17-23(25)18-16-22/h15-18H,4-14,19-21H2,1-3H3.
What are the key properties of 1-fluoro-4-[12-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]dodecyl]benzene?
1-fluoro-4-[12-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]dodecyl]benzene has a molecular weight of 396.66 g/mol, XLogP of 7.82, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[12-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]dodecyl]benzene is sourced from PubChem (CID 170688942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).