(3aS,6aS)-1-prop-2-enylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

C9H16N2O2S — CID 79673299

IUPAC(3aS,6aS)-1-prop-2-enylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESC=CCS(=O)(=O)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C9H16N2O2S/c1-2-5-14(12,13)11-4-3-8-6-10-7-9(8)11/h2,8-10H,1,3-7H2/t8-,9+/m0/s1
InChIKeyDGSYETKDZWSWHJ-DTWKUNHWSA-N
MW216.31 g/mol
LogP-0.20
Rot. Bonds3

About (3aS,6aS)-1-prop-2-enylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

(3aS,6aS)-1-prop-2-enylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 79673299) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is (3aS,6aS)-1-prop-2-enylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-prop-2-enylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID79673299
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name(3aS,6aS)-1-prop-2-enylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESC=CCS(=O)(=O)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C9H16N2O2S/c1-2-5-14(12,13)11-4-3-8-6-10-7-9(8)11/h2,8-10H,1,3-7H2/t8-,9+/m0/s1
InChIKeyDGSYETKDZWSWHJ-DTWKUNHWSA-N
XLogP-0.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-prop-2-enylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-1-prop-2-enylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 79673299) is (3aS,6aS)-1-prop-2-enylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-1-prop-2-enylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-1-prop-2-enylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is C=CCS(=O)(=O)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of (3aS,6aS)-1-prop-2-enylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is DGSYETKDZWSWHJ-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-2-5-14(12,13)11-4-3-8-6-10-7-9(8)11/h2,8-10H,1,3-7H2/t8-,9+/m0/s1.
What are the key properties of (3aS,6aS)-1-prop-2-enylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-1-prop-2-enylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 216.31 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-prop-2-enylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 79673299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).