octadecoxy-(2,3,4,5,6-pentafluorophenoxy)methanethione

C25H37F5O2S — CID 15717577

IUPACoctadecoxy-(2,3,4,5,6-pentafluorophenoxy)methanethione
SMILESCCCCCCCCCCCCCCCCCCOC(=S)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H37F5O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-25(33)32-24-22(29)20(27)19(26)21(28)23(24)30/h2-18H2,1H3
InChIKeyFFJXHOCRTGVZSD-UHFFFAOYSA-N
MW496.63 g/mol
LogP9.32
Rot. Bonds18

About octadecoxy-(2,3,4,5,6-pentafluorophenoxy)methanethione

octadecoxy-(2,3,4,5,6-pentafluorophenoxy)methanethione (PubChem CID 15717577) has the molecular formula C25H37F5O2S and a molecular weight of 496.63 g/mol. Its IUPAC name is octadecoxy-(2,3,4,5,6-pentafluorophenoxy)methanethione.

Molecular Properties

Compound Nameoctadecoxy-(2,3,4,5,6-pentafluorophenoxy)methanethione
PubChem CID15717577
Molecular FormulaC25H37F5O2S
Molecular Weight496.63 g/mol
Exact Mass496.24
IUPAC Nameoctadecoxy-(2,3,4,5,6-pentafluorophenoxy)methanethione
SMILESCCCCCCCCCCCCCCCCCCOC(=S)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H37F5O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-25(33)32-24-22(29)20(27)19(26)21(28)23(24)30/h2-18H2,1H3
InChIKeyFFJXHOCRTGVZSD-UHFFFAOYSA-N
XLogP9.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-O-(2,3,4,5,6-pentafluorophenyl) 1-O-tridecyl pentanedioate
CID 91705769
1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
CID 91729627
1-O-(2,3,4,5,6-pentafluorophenyl) 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91692925
1-O-pentadecyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate
CID 91692926
1-O-nonyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate
CID 91691533
1-O-heptyl 4-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] butanedioate
CID 91738049
O-tridecyl ethanethioate
CID 140979354
dodecoxymethanedithioic acid;undecoxymethanedithioic acid
CID 87409358
3-(dimethylamino)propoxy-hexoxymethanethione;hydrochloride
CID 122182292
O-octadecyl trifluoromethylsulfanylmethanethioate
CID 102114582
sodium;bis(O-dodecyl carbamothioate);hydride
CID 175497862
O-dodecyl heptanethioate
CID 140990759

Frequently Asked Questions

What is the IUPAC name of octadecoxy-(2,3,4,5,6-pentafluorophenoxy)methanethione?
The IUPAC name of octadecoxy-(2,3,4,5,6-pentafluorophenoxy)methanethione (CID 15717577) is octadecoxy-(2,3,4,5,6-pentafluorophenoxy)methanethione.
What is the SMILES notation for octadecoxy-(2,3,4,5,6-pentafluorophenoxy)methanethione?
The canonical SMILES for octadecoxy-(2,3,4,5,6-pentafluorophenoxy)methanethione is CCCCCCCCCCCCCCCCCCOC(=S)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of octadecoxy-(2,3,4,5,6-pentafluorophenoxy)methanethione?
The InChIKey is FFJXHOCRTGVZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F5O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-25(33)32-24-22(29)20(27)19(26)21(28)23(24)30/h2-18H2,1H3.
What are the key properties of octadecoxy-(2,3,4,5,6-pentafluorophenoxy)methanethione?
octadecoxy-(2,3,4,5,6-pentafluorophenoxy)methanethione has a molecular weight of 496.63 g/mol, XLogP of 9.32, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecoxy-(2,3,4,5,6-pentafluorophenoxy)methanethione is sourced from PubChem (CID 15717577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).