(3aR,6aR)-5-(2-methylprop-2-enyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide

C10H17NO2S — CID 166686591

IUPAC(3aR,6aR)-5-(2-methylprop-2-enyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
SMILESC=C(C)CN1C[C@H]2CCS(=O)(=O)[C@H]2C1
InChIInChI=1S/C10H17NO2S/c1-8(2)5-11-6-9-3-4-14(12,13)10(9)7-11/h9-10H,1,3-7H2,2H3/t9-,10+/m1/s1
InChIKeyJUKHDBRLWFBPIW-ZJUUUORDSA-N
MW215.32 g/mol
LogP0.68
Rot. Bonds2

About (3aR,6aR)-5-(2-methylprop-2-enyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide

(3aR,6aR)-5-(2-methylprop-2-enyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide (PubChem CID 166686591) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is (3aR,6aR)-5-(2-methylprop-2-enyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide.

Molecular Properties

Compound Name(3aR,6aR)-5-(2-methylprop-2-enyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
PubChem CID166686591
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name(3aR,6aR)-5-(2-methylprop-2-enyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
SMILESC=C(C)CN1C[C@H]2CCS(=O)(=O)[C@H]2C1
InChIInChI=1S/C10H17NO2S/c1-8(2)5-11-6-9-3-4-14(12,13)10(9)7-11/h9-10H,1,3-7H2,2H3/t9-,10+/m1/s1
InChIKeyJUKHDBRLWFBPIW-ZJUUUORDSA-N
XLogP0.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 50.68
H-Bond Donors ≤ 50
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 (3aR,6aR)-5-(2-methylprop-2-enyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide?
The IUPAC name of (3aR,6aR)-5-(2-methylprop-2-enyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide (CID 166686591) is (3aR,6aR)-5-(2-methylprop-2-enyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide.
What is the SMILES notation for (3aR,6aR)-5-(2-methylprop-2-enyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide?
The canonical SMILES for (3aR,6aR)-5-(2-methylprop-2-enyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide is C=C(C)CN1C[C@H]2CCS(=O)(=O)[C@H]2C1.
What is the InChIKey of (3aR,6aR)-5-(2-methylprop-2-enyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide?
The InChIKey is JUKHDBRLWFBPIW-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-8(2)5-11-6-9-3-4-14(12,13)10(9)7-11/h9-10H,1,3-7H2,2H3/t9-,10+/m1/s1.
What are the key properties of (3aR,6aR)-5-(2-methylprop-2-enyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide?
(3aR,6aR)-5-(2-methylprop-2-enyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide has a molecular weight of 215.32 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(2-methylprop-2-enyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide is sourced from PubChem (CID 166686591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).