methyl (1S,2R,6S,7S,8R)-4,4,5,5-tetrafluoro-3-thiatricyclo[5.2.1.02,6]decane-8-carboxylate

C11H12F4O2S — CID 98394053

IUPACmethyl (1S,2R,6S,7S,8R)-4,4,5,5-tetrafluoro-3-thiatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2C[C@@H]1[C@@H]1[C@@H]2SC(F)(F)C1(F)F
InChIInChI=1S/C11H12F4O2S/c1-17-9(16)6-3-4-2-5(6)7-8(4)18-11(14,15)10(7,12)13/h4-8H,2-3H2,1H3/t4-,5-,6+,7+,8+/m0/s1
InChIKeyHCPVBBPSFIHYAT-TVNFTVLESA-N
MW284.27 g/mol
LogP2.78
Rot. Bonds1

About methyl (1S,2R,6S,7S,8R)-4,4,5,5-tetrafluoro-3-thiatricyclo[5.2.1.02,6]decane-8-carboxylate

methyl (1S,2R,6S,7S,8R)-4,4,5,5-tetrafluoro-3-thiatricyclo[5.2.1.02,6]decane-8-carboxylate (PubChem CID 98394053) has the molecular formula C11H12F4O2S and a molecular weight of 284.27 g/mol. Its IUPAC name is methyl (1S,2R,6S,7S,8R)-4,4,5,5-tetrafluoro-3-thiatricyclo[5.2.1.02,6]decane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,6S,7S,8R)-4,4,5,5-tetrafluoro-3-thiatricyclo[5.2.1.02,6]decane-8-carboxylate
PubChem CID98394053
Molecular FormulaC11H12F4O2S
Molecular Weight284.27 g/mol
Exact Mass284.05
IUPAC Namemethyl (1S,2R,6S,7S,8R)-4,4,5,5-tetrafluoro-3-thiatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2C[C@@H]1[C@@H]1[C@@H]2SC(F)(F)C1(F)F
InChIInChI=1S/C11H12F4O2S/c1-17-9(16)6-3-4-2-5(6)7-8(4)18-11(14,15)10(7,12)13/h4-8H,2-3H2,1H3/t4-,5-,6+,7+,8+/m0/s1
InChIKeyHCPVBBPSFIHYAT-TVNFTVLESA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,6S,7S,8R)-4,4,5,5-tetrafluoro-3-thiatricyclo[5.2.1.02,6]decane-8-carboxylate with MolForge

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Related Compounds

dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
CID 139970844
ethane;methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 90923052
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl (1R,2S,4R)-4-hydroxybicyclo[4.1.0]heptane-2-carboxylate
CID 164831204
methyl 5,6-di(propan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 91347933
methyl (1S,5S,6S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.2.0]heptane-6-carboxylate
CID 71764493
methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 11183564
2-methoxycarbonylbicyclo[2.2.1]heptane-7-carboxylic acid
CID 564809
methyl (1R,2R,4S,6R)-6-hydroxybicyclo[2.2.1]heptane-2-carboxylate
CID 99564434
methyl bicyclo[2.2.2]octane-2-carboxylate
CID 159345583

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,6S,7S,8R)-4,4,5,5-tetrafluoro-3-thiatricyclo[5.2.1.02,6]decane-8-carboxylate?
The IUPAC name of methyl (1S,2R,6S,7S,8R)-4,4,5,5-tetrafluoro-3-thiatricyclo[5.2.1.02,6]decane-8-carboxylate (CID 98394053) is methyl (1S,2R,6S,7S,8R)-4,4,5,5-tetrafluoro-3-thiatricyclo[5.2.1.02,6]decane-8-carboxylate.
What is the SMILES notation for methyl (1S,2R,6S,7S,8R)-4,4,5,5-tetrafluoro-3-thiatricyclo[5.2.1.02,6]decane-8-carboxylate?
The canonical SMILES for methyl (1S,2R,6S,7S,8R)-4,4,5,5-tetrafluoro-3-thiatricyclo[5.2.1.02,6]decane-8-carboxylate is COC(=O)[C@@H]1C[C@@H]2C[C@@H]1[C@@H]1[C@@H]2SC(F)(F)C1(F)F.
What is the InChIKey of methyl (1S,2R,6S,7S,8R)-4,4,5,5-tetrafluoro-3-thiatricyclo[5.2.1.02,6]decane-8-carboxylate?
The InChIKey is HCPVBBPSFIHYAT-TVNFTVLESA-N. The full InChI is InChI=1S/C11H12F4O2S/c1-17-9(16)6-3-4-2-5(6)7-8(4)18-11(14,15)10(7,12)13/h4-8H,2-3H2,1H3/t4-,5-,6+,7+,8+/m0/s1.
What are the key properties of methyl (1S,2R,6S,7S,8R)-4,4,5,5-tetrafluoro-3-thiatricyclo[5.2.1.02,6]decane-8-carboxylate?
methyl (1S,2R,6S,7S,8R)-4,4,5,5-tetrafluoro-3-thiatricyclo[5.2.1.02,6]decane-8-carboxylate has a molecular weight of 284.27 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,6S,7S,8R)-4,4,5,5-tetrafluoro-3-thiatricyclo[5.2.1.02,6]decane-8-carboxylate is sourced from PubChem (CID 98394053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).