1-fluoro-4-[13-[3-[(2-methylpropan-2-yl)oxy]propylsulfanyl]tridecyl]benzene

C26H45FOS — CID 170688914

IUPAC1-fluoro-4-[13-[3-[(2-methylpropan-2-yl)oxy]propylsulfanyl]tridecyl]benzene
SMILESCC(C)(C)OCCCSCCCCCCCCCCCCCc1ccc(F)cc1
InChIInChI=1S/C26H45FOS/c1-26(2,3)28-21-15-23-29-22-14-12-10-8-6-4-5-7-9-11-13-16-24-17-19-25(27)20-18-24/h17-20H,4-16,21-23H2,1-3H3
InChIKeyBUCJPOQTHUSNAV-UHFFFAOYSA-N
MW424.71 g/mol
LogP8.60
Rot. Bonds18

About 1-fluoro-4-[13-[3-[(2-methylpropan-2-yl)oxy]propylsulfanyl]tridecyl]benzene

1-fluoro-4-[13-[3-[(2-methylpropan-2-yl)oxy]propylsulfanyl]tridecyl]benzene (PubChem CID 170688914) has the molecular formula C26H45FOS and a molecular weight of 424.71 g/mol. Its IUPAC name is 1-fluoro-4-[13-[3-[(2-methylpropan-2-yl)oxy]propylsulfanyl]tridecyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[13-[3-[(2-methylpropan-2-yl)oxy]propylsulfanyl]tridecyl]benzene
PubChem CID170688914
Molecular FormulaC26H45FOS
Molecular Weight424.71 g/mol
Exact Mass424.32
IUPAC Name1-fluoro-4-[13-[3-[(2-methylpropan-2-yl)oxy]propylsulfanyl]tridecyl]benzene
SMILESCC(C)(C)OCCCSCCCCCCCCCCCCCc1ccc(F)cc1
InChIInChI=1S/C26H45FOS/c1-26(2,3)28-21-15-23-29-22-14-12-10-8-6-4-5-7-9-11-13-16-24-17-19-25(27)20-18-24/h17-20H,4-16,21-23H2,1-3H3
InChIKeyBUCJPOQTHUSNAV-UHFFFAOYSA-N
XLogP8.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.71
LogP ≤ 58.60
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

Silver ionophore II
CID 4582460
Benzylthioather
CID 121217266
3-Methoxypropylsulfanylmethylbenzene
CID 155183697
[(E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanylbut-2-enyl]benzene
CID 10660077
O-butyl (3-fluorophenyl)methylsulfanylmethanethioate
CID 11276931
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-[13-[3-[(2-methylpropan-2-yl)oxy]propylsulfanyl]tridecyl]benzene?
The IUPAC name of 1-fluoro-4-[13-[3-[(2-methylpropan-2-yl)oxy]propylsulfanyl]tridecyl]benzene (CID 170688914) is 1-fluoro-4-[13-[3-[(2-methylpropan-2-yl)oxy]propylsulfanyl]tridecyl]benzene.
What is the SMILES notation for 1-fluoro-4-[13-[3-[(2-methylpropan-2-yl)oxy]propylsulfanyl]tridecyl]benzene?
The canonical SMILES for 1-fluoro-4-[13-[3-[(2-methylpropan-2-yl)oxy]propylsulfanyl]tridecyl]benzene is CC(C)(C)OCCCSCCCCCCCCCCCCCc1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-[13-[3-[(2-methylpropan-2-yl)oxy]propylsulfanyl]tridecyl]benzene?
The InChIKey is BUCJPOQTHUSNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45FOS/c1-26(2,3)28-21-15-23-29-22-14-12-10-8-6-4-5-7-9-11-13-16-24-17-19-25(27)20-18-24/h17-20H,4-16,21-23H2,1-3H3.
What are the key properties of 1-fluoro-4-[13-[3-[(2-methylpropan-2-yl)oxy]propylsulfanyl]tridecyl]benzene?
1-fluoro-4-[13-[3-[(2-methylpropan-2-yl)oxy]propylsulfanyl]tridecyl]benzene has a molecular weight of 424.71 g/mol, XLogP of 8.60, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[13-[3-[(2-methylpropan-2-yl)oxy]propylsulfanyl]tridecyl]benzene is sourced from PubChem (CID 170688914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).