[(5Z)-1-methyl-3,4,7,8-tetrahydro-2H-thiocin-1-yl] trifluoromethanesulfonate

C9H15F3O3S2 — CID 12577149

IUPAC[(5Z)-1-methyl-3,4,7,8-tetrahydro-2H-thiocin-1-yl] trifluoromethanesulfonate
SMILESCS1(OS(=O)(=O)C(F)(F)F)CC/C=C\CCC1
InChIInChI=1S/C9H15F3O3S2/c1-16(7-5-3-2-4-6-8-16)15-17(13,14)9(10,11)12/h2-3H,4-8H2,1H3/b3-2-
InChIKeyYIUBHDSXUIGJIK-IHWYPQMZSA-N
MW292.34 g/mol
LogP2.94
Rot. Bonds2

About [(5Z)-1-methyl-3,4,7,8-tetrahydro-2H-thiocin-1-yl] trifluoromethanesulfonate

[(5Z)-1-methyl-3,4,7,8-tetrahydro-2H-thiocin-1-yl] trifluoromethanesulfonate (PubChem CID 12577149) has the molecular formula C9H15F3O3S2 and a molecular weight of 292.34 g/mol. Its IUPAC name is [(5Z)-1-methyl-3,4,7,8-tetrahydro-2H-thiocin-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(5Z)-1-methyl-3,4,7,8-tetrahydro-2H-thiocin-1-yl] trifluoromethanesulfonate
PubChem CID12577149
Molecular FormulaC9H15F3O3S2
Molecular Weight292.34 g/mol
Exact Mass292.04
IUPAC Name[(5Z)-1-methyl-3,4,7,8-tetrahydro-2H-thiocin-1-yl] trifluoromethanesulfonate
SMILESCS1(OS(=O)(=O)C(F)(F)F)CC/C=C\CCC1
InChIInChI=1S/C9H15F3O3S2/c1-16(7-5-3-2-4-6-8-16)15-17(13,14)9(10,11)12/h2-3H,4-8H2,1H3/b3-2-
InChIKeyYIUBHDSXUIGJIK-IHWYPQMZSA-N
XLogP2.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-1-methyl-3,4,7,8-tetrahydro-2H-thiocin-1-ium;trifluoromethanesulfonate
CID 176443703
(3R,4Z)-3-(trifluoromethylsulfonyl)hepta-1,4-diene
CID 89381375
5-Ethylsulfonyl-1,2-difluorocyclohexa-1,3-diene
CID 123692986
5-(1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonyl)hex-2-ene
CID 141170105
2-But-1-enylthiolan-1-ium;4,4,4-trifluorobutane-1-sulfonate
CID 157885869
(E)-1-(trifluoromethylsulfonyl)-hex-2-ene
CID 24976494
1-(Trifluoromethanesulfonyl)hex-2-ene
CID 71392120

Frequently Asked Questions

What is the IUPAC name of [(5Z)-1-methyl-3,4,7,8-tetrahydro-2H-thiocin-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(5Z)-1-methyl-3,4,7,8-tetrahydro-2H-thiocin-1-yl] trifluoromethanesulfonate (CID 12577149) is [(5Z)-1-methyl-3,4,7,8-tetrahydro-2H-thiocin-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(5Z)-1-methyl-3,4,7,8-tetrahydro-2H-thiocin-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(5Z)-1-methyl-3,4,7,8-tetrahydro-2H-thiocin-1-yl] trifluoromethanesulfonate is CS1(OS(=O)(=O)C(F)(F)F)CC/C=C\CCC1.
What is the InChIKey of [(5Z)-1-methyl-3,4,7,8-tetrahydro-2H-thiocin-1-yl] trifluoromethanesulfonate?
The InChIKey is YIUBHDSXUIGJIK-IHWYPQMZSA-N. The full InChI is InChI=1S/C9H15F3O3S2/c1-16(7-5-3-2-4-6-8-16)15-17(13,14)9(10,11)12/h2-3H,4-8H2,1H3/b3-2-.
What are the key properties of [(5Z)-1-methyl-3,4,7,8-tetrahydro-2H-thiocin-1-yl] trifluoromethanesulfonate?
[(5Z)-1-methyl-3,4,7,8-tetrahydro-2H-thiocin-1-yl] trifluoromethanesulfonate has a molecular weight of 292.34 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z)-1-methyl-3,4,7,8-tetrahydro-2H-thiocin-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 12577149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).