(3aS,6aS)-1-[(3-chlorothiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;dihydrochloride

C11H17Cl3N2S — CID 154905300

IUPAC(3aS,6aS)-1-[(3-chlorothiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;dihydrochloride
SMILESCl.Cl.Clc1ccsc1CN1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C11H15ClN2S.2ClH/c12-9-2-4-15-11(9)7-14-3-1-8-5-13-6-10(8)14;;/h2,4,8,10,13H,1,3,5-7H2;2*1H/t8-,10+;;/m0../s1
InChIKeyOXUCPTHFTNSFRZ-UQZKZZBYSA-N
MW315.70 g/mol
LogP3.04
Rot. Bonds2

About (3aS,6aS)-1-[(3-chlorothiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;dihydrochloride

(3aS,6aS)-1-[(3-chlorothiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;dihydrochloride (PubChem CID 154905300) has the molecular formula C11H17Cl3N2S and a molecular weight of 315.70 g/mol. Its IUPAC name is (3aS,6aS)-1-[(3-chlorothiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;dihydrochloride.

Molecular Properties

Compound Name(3aS,6aS)-1-[(3-chlorothiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;dihydrochloride
PubChem CID154905300
Molecular FormulaC11H17Cl3N2S
Molecular Weight315.70 g/mol
Exact Mass314.02
IUPAC Name(3aS,6aS)-1-[(3-chlorothiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;dihydrochloride
SMILESCl.Cl.Clc1ccsc1CN1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C11H15ClN2S.2ClH/c12-9-2-4-15-11(9)7-14-3-1-8-5-13-6-10(8)14;;/h2,4,8,10,13H,1,3,5-7H2;2*1H/t8-,10+;;/m0../s1
InChIKeyOXUCPTHFTNSFRZ-UQZKZZBYSA-N
XLogP3.04
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.70
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aS)-1-[(3-chlorothiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-[(3-chlorothiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;dihydrochloride?
The IUPAC name of (3aS,6aS)-1-[(3-chlorothiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;dihydrochloride (CID 154905300) is (3aS,6aS)-1-[(3-chlorothiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;dihydrochloride.
What is the SMILES notation for (3aS,6aS)-1-[(3-chlorothiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;dihydrochloride?
The canonical SMILES for (3aS,6aS)-1-[(3-chlorothiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;dihydrochloride is Cl.Cl.Clc1ccsc1CN1CC[C@H]2CNC[C@H]21.
What is the InChIKey of (3aS,6aS)-1-[(3-chlorothiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;dihydrochloride?
The InChIKey is OXUCPTHFTNSFRZ-UQZKZZBYSA-N. The full InChI is InChI=1S/C11H15ClN2S.2ClH/c12-9-2-4-15-11(9)7-14-3-1-8-5-13-6-10(8)14;;/h2,4,8,10,13H,1,3,5-7H2;2*1H/t8-,10+;;/m0../s1.
What are the key properties of (3aS,6aS)-1-[(3-chlorothiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;dihydrochloride?
(3aS,6aS)-1-[(3-chlorothiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;dihydrochloride has a molecular weight of 315.70 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-[(3-chlorothiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;dihydrochloride is sourced from PubChem (CID 154905300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).