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

C15H22N2S — CID 60916822

IUPAC5-[2-(4-methylphenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1ccc(SCCN2CC3CNCC3C2)cc1
InChIInChI=1S/C15H22N2S/c1-12-2-4-15(5-3-12)18-7-6-17-10-13-8-16-9-14(13)11-17/h2-5,13-14,16H,6-11H2,1H3
InChIKeyCRXUTWMROXGYSX-UHFFFAOYSA-N
MW262.42 g/mol
LogP2.24
Rot. Bonds4

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

5-[2-(4-methylphenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 60916822) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 5-[2-(4-methylphenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[2-(4-methylphenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID60916822
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name5-[2-(4-methylphenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1ccc(SCCN2CC3CNCC3C2)cc1
InChIInChI=1S/C15H22N2S/c1-12-2-4-15(5-3-12)18-7-6-17-10-13-8-16-9-14(13)11-17/h2-5,13-14,16H,6-11H2,1H3
InChIKeyCRXUTWMROXGYSX-UHFFFAOYSA-N
XLogP2.24
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylphenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[2-(4-methylphenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 60916822) is 5-[2-(4-methylphenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[2-(4-methylphenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[2-(4-methylphenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is Cc1ccc(SCCN2CC3CNCC3C2)cc1.
What is the InChIKey of 5-[2-(4-methylphenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is CRXUTWMROXGYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-12-2-4-15(5-3-12)18-7-6-17-10-13-8-16-9-14(13)11-17/h2-5,13-14,16H,6-11H2,1H3.
What are the key properties of 5-[2-(4-methylphenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[2-(4-methylphenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 262.42 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methylphenyl)sulfanylethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 60916822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).