1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(thian-4-yl)ethanone

C13H22N2OS — CID 83138227

IUPAC1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(thian-4-yl)ethanone
SMILESO=C(CC1CCSCC1)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C13H22N2OS/c16-13(7-10-2-5-17-6-3-10)15-4-1-11-8-14-9-12(11)15/h10-12,14H,1-9H2/t11-,12+/m0/s1
InChIKeyCRKURECFHFZLJX-NWDGAFQWSA-N
MW254.40 g/mol
LogP1.34
Rot. Bonds2

About 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(thian-4-yl)ethanone

1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(thian-4-yl)ethanone (PubChem CID 83138227) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(thian-4-yl)ethanone.

Molecular Properties

Compound Name1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(thian-4-yl)ethanone
PubChem CID83138227
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(thian-4-yl)ethanone
SMILESO=C(CC1CCSCC1)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C13H22N2OS/c16-13(7-10-2-5-17-6-3-10)15-4-1-11-8-14-9-12(11)15/h10-12,14H,1-9H2/t11-,12+/m0/s1
InChIKeyCRKURECFHFZLJX-NWDGAFQWSA-N
XLogP1.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(thian-4-yl)ethanone with MolForge

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Related Compounds

1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]butan-1-one
CID 43594752
1-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-methoxyethanone
CID 76897398
(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
CID 43596676
1-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-ethoxypropan-1-one
CID 76946989
4-[2-(thian-4-yl)acetyl]piperazine-1-carbaldehyde
CID 110850174
(3aS,6aS)-N,N-diethyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
CID 79161578
1-(4-amino-2-methylpiperidin-1-yl)-2-(thian-4-yl)ethanone
CID 83135547
3-methyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 102775342
(3aR,6aR)-1-(thiolan-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
CID 130847499
1-piperidin-1-yl-2-(thian-4-yl)ethanone
CID 71917750
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(thian-4-yl)ethanone
CID 83137766
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-naphthalen-1-ylethanone
CID 43594824

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(thian-4-yl)ethanone?
The IUPAC name of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(thian-4-yl)ethanone (CID 83138227) is 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(thian-4-yl)ethanone.
What is the SMILES notation for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(thian-4-yl)ethanone?
The canonical SMILES for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(thian-4-yl)ethanone is O=C(CC1CCSCC1)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(thian-4-yl)ethanone?
The InChIKey is CRKURECFHFZLJX-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H22N2OS/c16-13(7-10-2-5-17-6-3-10)15-4-1-11-8-14-9-12(11)15/h10-12,14H,1-9H2/t11-,12+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(thian-4-yl)ethanone?
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(thian-4-yl)ethanone has a molecular weight of 254.40 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(thian-4-yl)ethanone is sourced from PubChem (CID 83138227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).