1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene

C19H28F4S — CID 58122722

IUPAC1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene
SMILESCCCCCCCCCCCCSc1c(F)c(F)c(C)c(F)c1F
InChIInChI=1S/C19H28F4S/c1-3-4-5-6-7-8-9-10-11-12-13-24-19-17(22)15(20)14(2)16(21)18(19)23/h3-13H2,1-2H3
InChIKeyHMGJSFBACRFPKT-UHFFFAOYSA-N
MW364.49 g/mol
LogP7.56
Rot. Bonds12

About 1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene

1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene (PubChem CID 58122722) has the molecular formula C19H28F4S and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene.

Molecular Properties

Compound Name1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene
PubChem CID58122722
Molecular FormulaC19H28F4S
Molecular Weight364.49 g/mol
Exact Mass364.18
IUPAC Name1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene
SMILESCCCCCCCCCCCCSc1c(F)c(F)c(C)c(F)c1F
InChIInChI=1S/C19H28F4S/c1-3-4-5-6-7-8-9-10-11-12-13-24-19-17(22)15(20)14(2)16(21)18(19)23/h3-13H2,1-2H3
InChIKeyHMGJSFBACRFPKT-UHFFFAOYSA-N
XLogP7.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-dodecylsulfanyl-1,2,4,5-tetrafluorobenzene
CID 58436006
3,4,6-trifluoro-5-octylsulfanylbenzene-1,2-dicarbonitrile
CID 135071452
2,3,5,6-tetrafluoro-4-hexylsulfanylbenzenesulfonic acid
CID 58079077
3-hexylsulfanyl-1,2,4,5-tetramethylbenzene
CID 10777103
5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene
CID 91804113
(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methanamine
CID 19433014
4-chloro-5-fluoro-6-pentylsulfanylbenzene-1,3-diamine
CID 107747792
4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutan-1-amine
CID 172706269
5,10,15-tris(2,3,5,6-tetrafluoro-4-hexylsulfanylphenyl)-22,23-dihydro-21H-corrin
CID 136716748
1,2,3,4,5-pentafluoro-6-(5-isoselenocyanatopentylsulfanyl)benzene
CID 172764370
1,4-difluoro-5,8-dihydroxy-2,3-bis(octylsulfanyl)anthracene-9,10-dione
CID 18970720
4,5,6-tris(octylsulfanyl)triazine
CID 174797616

Frequently Asked Questions

What is the IUPAC name of 1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene?
The IUPAC name of 1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene (CID 58122722) is 1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene.
What is the SMILES notation for 1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene?
The canonical SMILES for 1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene is CCCCCCCCCCCCSc1c(F)c(F)c(C)c(F)c1F.
What is the InChIKey of 1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene?
The InChIKey is HMGJSFBACRFPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F4S/c1-3-4-5-6-7-8-9-10-11-12-13-24-19-17(22)15(20)14(2)16(21)18(19)23/h3-13H2,1-2H3.
What are the key properties of 1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene?
1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene has a molecular weight of 364.49 g/mol, XLogP of 7.56, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene is sourced from PubChem (CID 58122722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).