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

C15H20Cl2N2S — CID 66207872

IUPAC5-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1CCSc1cc(Cl)ccc1Cl
InChIInChI=1S/C15H20Cl2N2S/c1-10-13-8-18-7-11(13)9-19(10)4-5-20-15-6-12(16)2-3-14(15)17/h2-3,6,10-11,13,18H,4-5,7-9H2,1H3
InChIKeyGSPAVTBOVGYXLP-UHFFFAOYSA-N
MW331.31 g/mol
LogP3.63
Rot. Bonds4

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

5-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66207872) has the molecular formula C15H20Cl2N2S and a molecular weight of 331.31 g/mol. Its IUPAC name is 5-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66207872
Molecular FormulaC15H20Cl2N2S
Molecular Weight331.31 g/mol
Exact Mass330.07
IUPAC Name5-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1CCSc1cc(Cl)ccc1Cl
InChIInChI=1S/C15H20Cl2N2S/c1-10-13-8-18-7-11(13)9-19(10)4-5-20-15-6-12(16)2-3-14(15)17/h2-3,6,10-11,13,18H,4-5,7-9H2,1H3
InChIKeyGSPAVTBOVGYXLP-UHFFFAOYSA-N
XLogP3.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

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Related Compounds

5-[(5-bromo-2-chlorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114077069
N-(3-chlorophenyl)-3-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propanamide
CID 66209613
5-[(2,5-dichlorophenyl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66209343
1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazine-2-carbonitrile
CID 79085341
[1-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylpiperidin-2-yl]methanamine
CID 103441685
5-[1-(2,5-dichlorophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211770
5-[(4-chloro-3-nitrophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115558554
[(2S)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-2-yl]methanol
CID 78993195
(5R,6S)-3-[2-(2,5-dichlorophenyl)sulfanylethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7703177
5-[(4-bromophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213416
5-[(2,4-dichlorophenyl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210045
5-[(3-bromo-2,6-difluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 106264888

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66207872) is 5-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC1C2CNCC2CN1CCSc1cc(Cl)ccc1Cl.
What is the InChIKey of 5-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is GSPAVTBOVGYXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2S/c1-10-13-8-18-7-11(13)9-19(10)4-5-20-15-6-12(16)2-3-14(15)17/h2-3,6,10-11,13,18H,4-5,7-9H2,1H3.
What are the key properties of 5-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 331.31 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66207872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).