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

C6H12ClNS — CID 66591937

IUPAC(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole;hydrochloride
SMILESC1NC[C@H]2CSC[C@@H]12.Cl
InChIInChI=1S/C6H11NS.ClH/c1-5-3-8-4-6(5)2-7-1;/h5-7H,1-4H2;1H/t5-,6+;
InChIKeyUTFHVCNHGSHVLP-KNCHESJLSA-N
MW165.69 g/mol
LogP0.99
Rot. Bonds

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

(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole;hydrochloride (PubChem CID 66591937) has the molecular formula C6H12ClNS and a molecular weight of 165.69 g/mol. Its IUPAC name is (3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole;hydrochloride
PubChem CID66591937
Molecular FormulaC6H12ClNS
Molecular Weight165.69 g/mol
Exact Mass165.04
IUPAC Name(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole;hydrochloride
SMILESC1NC[C@H]2CSC[C@@H]12.Cl
InChIInChI=1S/C6H11NS.ClH/c1-5-3-8-4-6(5)2-7-1;/h5-7H,1-4H2;1H/t5-,6+;
InChIKeyUTFHVCNHGSHVLP-KNCHESJLSA-N
XLogP0.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.69
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole;hydrochloride (CID 66591937) is (3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole;hydrochloride is C1NC[C@H]2CSC[C@@H]12.Cl.
What is the InChIKey of (3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole;hydrochloride?
The InChIKey is UTFHVCNHGSHVLP-KNCHESJLSA-N. The full InChI is InChI=1S/C6H11NS.ClH/c1-5-3-8-4-6(5)2-7-1;/h5-7H,1-4H2;1H/t5-,6+;.
What are the key properties of (3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole;hydrochloride?
(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole;hydrochloride has a molecular weight of 165.69 g/mol, XLogP of 0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-thieno[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 66591937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).