4-methyl-5-[2-(trifluoromethylsulfanyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C10H17F3N2S — CID 116616963

IUPAC4-methyl-5-[2-(trifluoromethylsulfanyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1CCSC(F)(F)F
InChIInChI=1S/C10H17F3N2S/c1-7-9-5-14-4-8(9)6-15(7)2-3-16-10(11,12)13/h7-9,14H,2-6H2,1H3
InChIKeyLOTCQKPHRXVZIZ-UHFFFAOYSA-N
MW254.32 g/mol
LogP1.78
Rot. Bonds3

About 4-methyl-5-[2-(trifluoromethylsulfanyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

4-methyl-5-[2-(trifluoromethylsulfanyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 116616963) has the molecular formula C10H17F3N2S and a molecular weight of 254.32 g/mol. Its IUPAC name is 4-methyl-5-[2-(trifluoromethylsulfanyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-methyl-5-[2-(trifluoromethylsulfanyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID116616963
Molecular FormulaC10H17F3N2S
Molecular Weight254.32 g/mol
Exact Mass254.11
IUPAC Name4-methyl-5-[2-(trifluoromethylsulfanyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1CCSC(F)(F)F
InChIInChI=1S/C10H17F3N2S/c1-7-9-5-14-4-8(9)6-15(7)2-3-16-10(11,12)13/h7-9,14H,2-6H2,1H3
InChIKeyLOTCQKPHRXVZIZ-UHFFFAOYSA-N
XLogP1.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-(trifluoromethylsulfanyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-methyl-5-[2-(trifluoromethylsulfanyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 116616963) is 4-methyl-5-[2-(trifluoromethylsulfanyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-methyl-5-[2-(trifluoromethylsulfanyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-methyl-5-[2-(trifluoromethylsulfanyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC1C2CNCC2CN1CCSC(F)(F)F.
What is the InChIKey of 4-methyl-5-[2-(trifluoromethylsulfanyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is LOTCQKPHRXVZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2S/c1-7-9-5-14-4-8(9)6-15(7)2-3-16-10(11,12)13/h7-9,14H,2-6H2,1H3.
What are the key properties of 4-methyl-5-[2-(trifluoromethylsulfanyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-methyl-5-[2-(trifluoromethylsulfanyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 254.32 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[2-(trifluoromethylsulfanyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 116616963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).