ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine;pentafluoro-(6-methoxy-3-pyridinyl)-λ6-sulfane

C17H29F5N2O2S — CID 169254728

IUPACethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine;pentafluoro-(6-methoxy-3-pyridinyl)-λ6-sulfane
SMILESCC.COCC12CCCN1CCC2.COc1ccc(S(F)(F)(F)(F)F)cn1
InChIInChI=1S/C9H17NO.C6H6F5NOS.C2H6/c1-11-8-9-4-2-6-10(9)7-3-5-9;1-13-6-3-2-5(4-12-6)14(7,8,9,10)11;1-2/h2-8H2,1H3;2-4H,1H3;1-2H3
InChIKeyCWMLUPWTSHIMQU-UHFFFAOYSA-N
MW420.49 g/mol
LogP6.03
Rot. Bonds4

About ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine;pentafluoro-(6-methoxy-3-pyridinyl)-λ6-sulfane

ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine;pentafluoro-(6-methoxy-3-pyridinyl)-λ6-sulfane (PubChem CID 169254728) has the molecular formula C17H29F5N2O2S and a molecular weight of 420.49 g/mol. Its IUPAC name is ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine;pentafluoro-(6-methoxy-3-pyridinyl)-λ6-sulfane.

Molecular Properties

Compound Nameethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine;pentafluoro-(6-methoxy-3-pyridinyl)-λ6-sulfane
PubChem CID169254728
Molecular FormulaC17H29F5N2O2S
Molecular Weight420.49 g/mol
Exact Mass420.19
IUPAC Nameethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine;pentafluoro-(6-methoxy-3-pyridinyl)-λ6-sulfane
SMILESCC.COCC12CCCN1CCC2.COc1ccc(S(F)(F)(F)(F)F)cn1
InChIInChI=1S/C9H17NO.C6H6F5NOS.C2H6/c1-11-8-9-4-2-6-10(9)7-3-5-9;1-13-6-3-2-5(4-12-6)14(7,8,9,10)11;1-2/h2-8H2,1H3;2-4H,1H3;1-2H3
InChIKeyCWMLUPWTSHIMQU-UHFFFAOYSA-N
XLogP6.03
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine;pentafluoro-(6-methoxy-3-pyridinyl)-λ6-sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8a-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-indolizine;ethane
CID 164878560
4-methoxy-2-(trifluoromethyl)pyrimidine;8-(methylsulfanyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 176939407
ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine;methyl N-methylcarbamate
CID 166533544
ethane;4-methoxy-6-(trifluoromethyl)pyrimidine;8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 169255345
ethane;(2R,8S)-2-fluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 177010029
(3S)-8-(methoxymethyl)-3-[[6-(trifluoromethyl)pyridazin-3-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 177021733
5-cyclopentyl-2-methoxypyridine
CID 102520175
(2S,8R)-2-fluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 164878427
2-(difluoromethyl)-3-methoxypyrazine;ethane;1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol
CID 169255160
7-(2,3-dimethylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 175934612
1-[(6-methoxy-3-pyridinyl)methyl]-4-methylpiperazine
CID 126759844
2-methoxy-5-(1-methylcyclopropyl)pyridine
CID 140857812

Frequently Asked Questions

What is the IUPAC name of ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine;pentafluoro-(6-methoxy-3-pyridinyl)-λ6-sulfane?
The IUPAC name of ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine;pentafluoro-(6-methoxy-3-pyridinyl)-λ6-sulfane (CID 169254728) is ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine;pentafluoro-(6-methoxy-3-pyridinyl)-λ6-sulfane.
What is the SMILES notation for ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine;pentafluoro-(6-methoxy-3-pyridinyl)-λ6-sulfane?
The canonical SMILES for ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine;pentafluoro-(6-methoxy-3-pyridinyl)-λ6-sulfane is CC.COCC12CCCN1CCC2.COc1ccc(S(F)(F)(F)(F)F)cn1.
What is the InChIKey of ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine;pentafluoro-(6-methoxy-3-pyridinyl)-λ6-sulfane?
The InChIKey is CWMLUPWTSHIMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO.C6H6F5NOS.C2H6/c1-11-8-9-4-2-6-10(9)7-3-5-9;1-13-6-3-2-5(4-12-6)14(7,8,9,10)11;1-2/h2-8H2,1H3;2-4H,1H3;1-2H3.
What are the key properties of ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine;pentafluoro-(6-methoxy-3-pyridinyl)-λ6-sulfane?
ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine;pentafluoro-(6-methoxy-3-pyridinyl)-λ6-sulfane has a molecular weight of 420.49 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine;pentafluoro-(6-methoxy-3-pyridinyl)-λ6-sulfane is sourced from PubChem (CID 169254728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).