2-[1-(2-fluorotetradeca-2,8-dienyl)cyclohexyl]-1,3-dithiane

C24H41FS2 — CID 57265978

IUPAC2-[1-(2-fluorotetradeca-2,8-dienyl)cyclohexyl]-1,3-dithiane
SMILESCCCCCC=CCCCCC=C(F)CC1(C2SCCCS2)CCCCC1
InChIInChI=1S/C24H41FS2/c1-2-3-4-5-6-7-8-9-10-12-16-22(25)21-24(17-13-11-14-18-24)23-26-19-15-20-27-23/h6-7,16,23H,2-5,8-15,17-21H2,1H3
InChIKeyUJIUNAKHCKTKIL-UHFFFAOYSA-N
MW412.72 g/mol
LogP9.07
Rot. Bonds12

About 2-[1-(2-fluorotetradeca-2,8-dienyl)cyclohexyl]-1,3-dithiane

2-[1-(2-fluorotetradeca-2,8-dienyl)cyclohexyl]-1,3-dithiane (PubChem CID 57265978) has the molecular formula C24H41FS2 and a molecular weight of 412.72 g/mol. Its IUPAC name is 2-[1-(2-fluorotetradeca-2,8-dienyl)cyclohexyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[1-(2-fluorotetradeca-2,8-dienyl)cyclohexyl]-1,3-dithiane
PubChem CID57265978
Molecular FormulaC24H41FS2
Molecular Weight412.72 g/mol
Exact Mass412.26
IUPAC Name2-[1-(2-fluorotetradeca-2,8-dienyl)cyclohexyl]-1,3-dithiane
SMILESCCCCCC=CCCCCC=C(F)CC1(C2SCCCS2)CCCCC1
InChIInChI=1S/C24H41FS2/c1-2-3-4-5-6-7-8-9-10-12-16-22(25)21-24(17-13-11-14-18-24)23-26-19-15-20-27-23/h6-7,16,23H,2-5,8-15,17-21H2,1H3
InChIKeyUJIUNAKHCKTKIL-UHFFFAOYSA-N
XLogP9.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.72
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dithiane
CID 101990154
2-[(1Z,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1,3-dithiane
CID 9820957
2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1,3-dithiane
CID 10926867
4-[(Z)-6-(1,4-dimethylthian-1-ium-4-yl)hex-2-enyl]-1,4-dimethylthian-1-ium
CID 168783148
1,1,4-trimethyl-4-[(Z)-6-(1,1,4-trimethylthian-4-yl)hex-2-enyl]thiane
CID 169947849
2-Prop-2-enyl-2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dithiane
CID 10880564
2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dithiane
CID 101098775

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluorotetradeca-2,8-dienyl)cyclohexyl]-1,3-dithiane?
The IUPAC name of 2-[1-(2-fluorotetradeca-2,8-dienyl)cyclohexyl]-1,3-dithiane (CID 57265978) is 2-[1-(2-fluorotetradeca-2,8-dienyl)cyclohexyl]-1,3-dithiane.
What is the SMILES notation for 2-[1-(2-fluorotetradeca-2,8-dienyl)cyclohexyl]-1,3-dithiane?
The canonical SMILES for 2-[1-(2-fluorotetradeca-2,8-dienyl)cyclohexyl]-1,3-dithiane is CCCCCC=CCCCCC=C(F)CC1(C2SCCCS2)CCCCC1.
What is the InChIKey of 2-[1-(2-fluorotetradeca-2,8-dienyl)cyclohexyl]-1,3-dithiane?
The InChIKey is UJIUNAKHCKTKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41FS2/c1-2-3-4-5-6-7-8-9-10-12-16-22(25)21-24(17-13-11-14-18-24)23-26-19-15-20-27-23/h6-7,16,23H,2-5,8-15,17-21H2,1H3.
What are the key properties of 2-[1-(2-fluorotetradeca-2,8-dienyl)cyclohexyl]-1,3-dithiane?
2-[1-(2-fluorotetradeca-2,8-dienyl)cyclohexyl]-1,3-dithiane has a molecular weight of 412.72 g/mol, XLogP of 9.07, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluorotetradeca-2,8-dienyl)cyclohexyl]-1,3-dithiane is sourced from PubChem (CID 57265978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).