(3aR,6aS)-1-prop-2-enyl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

C13H18N2O2S2 — CID 97386426

IUPAC(3aR,6aS)-1-prop-2-enyl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESC=CCN1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)c1cccs1
InChIInChI=1S/C13H18N2O2S2/c1-2-7-14-8-5-12-11(14)6-9-15(12)19(16,17)13-4-3-10-18-13/h2-4,10-12H,1,5-9H2/t11-,12+/m0/s1
InChIKeyIURRDZOLYUSQOC-NWDGAFQWSA-N
MW298.43 g/mol
LogP1.77
Rot. Bonds4

About (3aR,6aS)-1-prop-2-enyl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

(3aR,6aS)-1-prop-2-enyl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (PubChem CID 97386426) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (3aR,6aS)-1-prop-2-enyl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-1-prop-2-enyl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
PubChem CID97386426
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name(3aR,6aS)-1-prop-2-enyl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESC=CCN1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)c1cccs1
InChIInChI=1S/C13H18N2O2S2/c1-2-7-14-8-5-12-11(14)6-9-15(12)19(16,17)13-4-3-10-18-13/h2-4,10-12H,1,5-9H2/t11-,12+/m0/s1
InChIKeyIURRDZOLYUSQOC-NWDGAFQWSA-N
XLogP1.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-thiophen-2-ylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124869175
(1R,4S,7S)-7-prop-2-enoxy-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane
CID 124869526
(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanol
CID 61408705
2-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)cyclopentan-1-ol
CID 79543711
(3aR,6aS)-4-benzylsulfonyl-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155846831
(5aR,9aR)-4-prop-2-enyl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 125256649
(2S,3S)-2-benzyl-1-thiophen-2-ylsulfonylpyrrolidin-3-ol
CID 97470418
2-methyl-1-thiophen-2-ylsulfonylpiperidin-4-amine
CID 115312618
4-ethyl-1-thiophen-2-ylsulfonylpiperidine
CID 129259597
2-propan-2-yl-1-thiophen-2-ylsulfonylpyrrolidine
CID 110728294
N-[[(3R)-1-thiophen-2-ylsulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210607
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CID 112748624

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-prop-2-enyl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The IUPAC name of (3aR,6aS)-1-prop-2-enyl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (CID 97386426) is (3aR,6aS)-1-prop-2-enyl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.
What is the SMILES notation for (3aR,6aS)-1-prop-2-enyl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aR,6aS)-1-prop-2-enyl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is C=CCN1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)c1cccs1.
What is the InChIKey of (3aR,6aS)-1-prop-2-enyl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The InChIKey is IURRDZOLYUSQOC-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-2-7-14-8-5-12-11(14)6-9-15(12)19(16,17)13-4-3-10-18-13/h2-4,10-12H,1,5-9H2/t11-,12+/m0/s1.
What are the key properties of (3aR,6aS)-1-prop-2-enyl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
(3aR,6aS)-1-prop-2-enyl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole has a molecular weight of 298.43 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-prop-2-enyl-4-thiophen-2-ylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 97386426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).