6-(fluoromethylsulfanyl)-12-methyl-15-methylidenepentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,13,16-triene

C22H27FS — CID 142432096

IUPAC6-(fluoromethylsulfanyl)-12-methyl-15-methylidenepentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,13,16-triene
SMILESC=C1C=CC2(C)C(=C1)CCC1C2CCC23C=C(SCF)C2CCC13
InChIInChI=1S/C22H27FS/c1-14-7-9-21(2)15(11-14)3-4-16-17(21)8-10-22-12-20(24-13-23)19(22)6-5-18(16)22/h7,9,11-12,16-19H,1,3-6,8,10,13H2,2H3
InChIKeyLCEKTUFMTWEFAH-UHFFFAOYSA-N
MW342.52 g/mol
LogP6.44
Rot. Bonds2

About 6-(fluoromethylsulfanyl)-12-methyl-15-methylidenepentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,13,16-triene

6-(fluoromethylsulfanyl)-12-methyl-15-methylidenepentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,13,16-triene (PubChem CID 142432096) has the molecular formula C22H27FS and a molecular weight of 342.52 g/mol. Its IUPAC name is 6-(fluoromethylsulfanyl)-12-methyl-15-methylidenepentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,13,16-triene.

Molecular Properties

Compound Name6-(fluoromethylsulfanyl)-12-methyl-15-methylidenepentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,13,16-triene
PubChem CID142432096
Molecular FormulaC22H27FS
Molecular Weight342.52 g/mol
Exact Mass342.18
IUPAC Name6-(fluoromethylsulfanyl)-12-methyl-15-methylidenepentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,13,16-triene
SMILESC=C1C=CC2(C)C(=C1)CCC1C2CCC23C=C(SCF)C2CCC13
InChIInChI=1S/C22H27FS/c1-14-7-9-21(2)15(11-14)3-4-16-17(21)8-10-22-12-20(24-13-23)19(22)6-5-18(16)22/h7,9,11-12,16-19H,1,3-6,8,10,13H2,2H3
InChIKeyLCEKTUFMTWEFAH-UHFFFAOYSA-N
XLogP6.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-(fluoromethylsulfanyl)-12-methyl-15-methylidenepentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,13,16-triene?
The IUPAC name of 6-(fluoromethylsulfanyl)-12-methyl-15-methylidenepentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,13,16-triene (CID 142432096) is 6-(fluoromethylsulfanyl)-12-methyl-15-methylidenepentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,13,16-triene.
What is the SMILES notation for 6-(fluoromethylsulfanyl)-12-methyl-15-methylidenepentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,13,16-triene?
The canonical SMILES for 6-(fluoromethylsulfanyl)-12-methyl-15-methylidenepentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,13,16-triene is C=C1C=CC2(C)C(=C1)CCC1C2CCC23C=C(SCF)C2CCC13.
What is the InChIKey of 6-(fluoromethylsulfanyl)-12-methyl-15-methylidenepentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,13,16-triene?
The InChIKey is LCEKTUFMTWEFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FS/c1-14-7-9-21(2)15(11-14)3-4-16-17(21)8-10-22-12-20(24-13-23)19(22)6-5-18(16)22/h7,9,11-12,16-19H,1,3-6,8,10,13H2,2H3.
What are the key properties of 6-(fluoromethylsulfanyl)-12-methyl-15-methylidenepentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,13,16-triene?
6-(fluoromethylsulfanyl)-12-methyl-15-methylidenepentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,13,16-triene has a molecular weight of 342.52 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(fluoromethylsulfanyl)-12-methyl-15-methylidenepentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-6,13,16-triene is sourced from PubChem (CID 142432096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).