3-dodecylsulfanyl-1,2,4,5-tetrafluorobenzene

C18H26F4S — CID 58436006

IUPAC3-dodecylsulfanyl-1,2,4,5-tetrafluorobenzene
SMILESCCCCCCCCCCCCSc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C18H26F4S/c1-2-3-4-5-6-7-8-9-10-11-12-23-18-16(21)14(19)13-15(20)17(18)22/h13H,2-12H2,1H3
InChIKeyOMTFQUQECJEDAO-UHFFFAOYSA-N
MW350.47 g/mol
LogP7.26
Rot. Bonds12

About 3-dodecylsulfanyl-1,2,4,5-tetrafluorobenzene

3-dodecylsulfanyl-1,2,4,5-tetrafluorobenzene (PubChem CID 58436006) has the molecular formula C18H26F4S and a molecular weight of 350.47 g/mol. Its IUPAC name is 3-dodecylsulfanyl-1,2,4,5-tetrafluorobenzene.

Molecular Properties

Compound Name3-dodecylsulfanyl-1,2,4,5-tetrafluorobenzene
PubChem CID58436006
Molecular FormulaC18H26F4S
Molecular Weight350.47 g/mol
Exact Mass350.17
IUPAC Name3-dodecylsulfanyl-1,2,4,5-tetrafluorobenzene
SMILESCCCCCCCCCCCCSc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C18H26F4S/c1-2-3-4-5-6-7-8-9-10-11-12-23-18-16(21)14(19)13-15(20)17(18)22/h13H,2-12H2,1H3
InChIKeyOMTFQUQECJEDAO-UHFFFAOYSA-N
XLogP7.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.47
LogP ≤ 57.26
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

1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene
CID 58122722
5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene
CID 91804113
2-butylsulfanyl-1,3,5-trifluorobenzene
CID 142501810
3,4,6-trifluoro-5-octylsulfanylbenzene-1,2-dicarbonitrile
CID 135071452
3,5-difluoro-4-pentylsulfanylbenzonitrile
CID 107749305
3-hexylsulfanyl-1,2,4,5-tetramethylbenzene
CID 10777103
2,3,5,6-tetrafluoro-4-hexylsulfanylbenzenesulfonic acid
CID 58079077
4-chloro-5-fluoro-6-pentylsulfanylbenzene-1,3-diamine
CID 107747792
tetrakis(4-butylsulfanyl-3,5-difluorophenyl)boranuide
CID 59545105
1,2,3-tris(octylsulfanyl)-5-propylbenzene
CID 90985157
1,4-difluoro-5,8-dihydroxy-2,3-bis(octylsulfanyl)anthracene-9,10-dione
CID 18970720
(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methanamine
CID 19433014

Frequently Asked Questions

What is the IUPAC name of 3-dodecylsulfanyl-1,2,4,5-tetrafluorobenzene?
The IUPAC name of 3-dodecylsulfanyl-1,2,4,5-tetrafluorobenzene (CID 58436006) is 3-dodecylsulfanyl-1,2,4,5-tetrafluorobenzene.
What is the SMILES notation for 3-dodecylsulfanyl-1,2,4,5-tetrafluorobenzene?
The canonical SMILES for 3-dodecylsulfanyl-1,2,4,5-tetrafluorobenzene is CCCCCCCCCCCCSc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 3-dodecylsulfanyl-1,2,4,5-tetrafluorobenzene?
The InChIKey is OMTFQUQECJEDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F4S/c1-2-3-4-5-6-7-8-9-10-11-12-23-18-16(21)14(19)13-15(20)17(18)22/h13H,2-12H2,1H3.
What are the key properties of 3-dodecylsulfanyl-1,2,4,5-tetrafluorobenzene?
3-dodecylsulfanyl-1,2,4,5-tetrafluorobenzene has a molecular weight of 350.47 g/mol, XLogP of 7.26, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylsulfanyl-1,2,4,5-tetrafluorobenzene is sourced from PubChem (CID 58436006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).