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

C10H19ClN2O2S — CID 120665265

IUPAC(3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESC=CCCS(=O)(=O)N1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C10H18N2O2S.ClH/c1-2-3-4-15(13,14)12-7-9-5-11-6-10(9)8-12;/h2,9-11H,1,3-8H2;1H/t9-,10+;
InChIKeyCSBKVTCZZDJGFO-JMVWIVNTSA-N
MW266.79 g/mol
LogP0.47
Rot. Bonds4

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

(3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 120665265) has the molecular formula C10H19ClN2O2S and a molecular weight of 266.79 g/mol. Its IUPAC name is (3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID120665265
Molecular FormulaC10H19ClN2O2S
Molecular Weight266.79 g/mol
Exact Mass266.09
IUPAC Name(3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESC=CCCS(=O)(=O)N1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C10H18N2O2S.ClH/c1-2-3-4-15(13,14)12-7-9-5-11-6-10(9)8-12;/h2,9-11H,1,3-8H2;1H/t9-,10+;
InChIKeyCSBKVTCZZDJGFO-JMVWIVNTSA-N
XLogP0.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.79
LogP ≤ 50.47
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 (3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (CID 120665265) is (3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is C=CCCS(=O)(=O)N1C[C@H]2CNC[C@H]2C1.Cl.
What is the InChIKey of (3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is CSBKVTCZZDJGFO-JMVWIVNTSA-N. The full InChI is InChI=1S/C10H18N2O2S.ClH/c1-2-3-4-15(13,14)12-7-9-5-11-6-10(9)8-12;/h2,9-11H,1,3-8H2;1H/t9-,10+;.
What are the key properties of (3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
(3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 266.79 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 120665265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).