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

C13H24N2S — CID 66207624

IUPAC4,4-dimethyl-5-(thian-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1C1CCSCC1
InChIInChI=1S/C13H24N2S/c1-13(2)12-8-14-7-10(12)9-15(13)11-3-5-16-6-4-11/h10-12,14H,3-9H2,1-2H3
InChIKeyPLPDDBXQZZZUPC-UHFFFAOYSA-N
MW240.42 g/mol
LogP1.81
Rot. Bonds1

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

4,4-dimethyl-5-(thian-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 66207624) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 4,4-dimethyl-5-(thian-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4,4-dimethyl-5-(thian-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID66207624
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name4,4-dimethyl-5-(thian-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1C1CCSCC1
InChIInChI=1S/C13H24N2S/c1-13(2)12-8-14-7-10(12)9-15(13)11-3-5-16-6-4-11/h10-12,14H,3-9H2,1-2H3
InChIKeyPLPDDBXQZZZUPC-UHFFFAOYSA-N
XLogP1.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 51.81
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-(thian-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 4,4-dimethyl-5-(thian-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 66207624) is 4,4-dimethyl-5-(thian-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4,4-dimethyl-5-(thian-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4,4-dimethyl-5-(thian-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC1(C)C2CNCC2CN1C1CCSCC1.
What is the InChIKey of 4,4-dimethyl-5-(thian-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is PLPDDBXQZZZUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-13(2)12-8-14-7-10(12)9-15(13)11-3-5-16-6-4-11/h10-12,14H,3-9H2,1-2H3.
What are the key properties of 4,4-dimethyl-5-(thian-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
4,4-dimethyl-5-(thian-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 240.42 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-(thian-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66207624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).