4,4-dimethyl-5-(1-thiophen-3-ylethyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C14H22N2S — CID 66209753

IUPAC4,4-dimethyl-5-(1-thiophen-3-ylethyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(c1ccsc1)N1CC2CNCC2C1(C)C
InChIInChI=1S/C14H22N2S/c1-10(11-4-5-17-9-11)16-8-12-6-15-7-13(12)14(16,2)3/h4-5,9-10,12-13,15H,6-8H2,1-3H3
InChIKeyXKHHDRSHYSDVQX-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.74
Rot. Bonds2

About 4,4-dimethyl-5-(1-thiophen-3-ylethyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

4,4-dimethyl-5-(1-thiophen-3-ylethyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 66209753) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 4,4-dimethyl-5-(1-thiophen-3-ylethyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4,4-dimethyl-5-(1-thiophen-3-ylethyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID66209753
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name4,4-dimethyl-5-(1-thiophen-3-ylethyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(c1ccsc1)N1CC2CNCC2C1(C)C
InChIInChI=1S/C14H22N2S/c1-10(11-4-5-17-9-11)16-8-12-6-15-7-13(12)14(16,2)3/h4-5,9-10,12-13,15H,6-8H2,1-3H3
InChIKeyXKHHDRSHYSDVQX-UHFFFAOYSA-N
XLogP2.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-(1-thiophen-3-ylethyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 4,4-dimethyl-5-(1-thiophen-3-ylethyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 66209753) is 4,4-dimethyl-5-(1-thiophen-3-ylethyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4,4-dimethyl-5-(1-thiophen-3-ylethyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4,4-dimethyl-5-(1-thiophen-3-ylethyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC(c1ccsc1)N1CC2CNCC2C1(C)C.
What is the InChIKey of 4,4-dimethyl-5-(1-thiophen-3-ylethyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is XKHHDRSHYSDVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-10(11-4-5-17-9-11)16-8-12-6-15-7-13(12)14(16,2)3/h4-5,9-10,12-13,15H,6-8H2,1-3H3.
What are the key properties of 4,4-dimethyl-5-(1-thiophen-3-ylethyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
4,4-dimethyl-5-(1-thiophen-3-ylethyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 250.41 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-(1-thiophen-3-ylethyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66209753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).