(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide;hydrochloride

C6H12ClNO2S — CID 162624163

IUPAC(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide;hydrochloride
SMILESCl.O=S1(=O)CC[C@H]2CNC[C@H]21
InChIInChI=1S/C6H11NO2S.ClH/c8-10(9)2-1-5-3-7-4-6(5)10;/h5-7H,1-4H2;1H/t5-,6+;/m0./s1
InChIKeyHBCCGYYXTOICAJ-RIHPBJNCSA-N
MW197.69 g/mol
LogP-0.19
Rot. Bonds

About (3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide;hydrochloride

(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide;hydrochloride (PubChem CID 162624163) has the molecular formula C6H12ClNO2S and a molecular weight of 197.69 g/mol. Its IUPAC name is (3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide;hydrochloride.

Molecular Properties

Compound Name(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide;hydrochloride
PubChem CID162624163
Molecular FormulaC6H12ClNO2S
Molecular Weight197.69 g/mol
Exact Mass197.03
IUPAC Name(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide;hydrochloride
SMILESCl.O=S1(=O)CC[C@H]2CNC[C@H]21
InChIInChI=1S/C6H11NO2S.ClH/c8-10(9)2-1-5-3-7-4-6(5)10;/h5-7H,1-4H2;1H/t5-,6+;/m0./s1
InChIKeyHBCCGYYXTOICAJ-RIHPBJNCSA-N
XLogP-0.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.69
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

1Lambda6-thia-7-azaspiro(4.4)nonane-1,1-dione hydrochloride
CID 126835881
(3aR,6aS)-hexahydro-1H-2lambda6-thieno[3,4-c]pyrrole-2,2-dione hydrochloride
CID 132307680
7Lambda6-thia-1-azaspiro[4.4]nonane-7,7-dione hydrochloride
CID 115027703
rac-(3aR,6aS)-3a-methyl-hexahydro-1H-2lambda6-thieno(3,4-c)pyrrole-2,2-dione hydrochloride
CID 132344056
rac-(3aR,6aS)-hexahydro-1H-5lambda6-thieno[3,4-b]pyrrole-5,5-dione hydrochloride
CID 137952134
Hexahydrothieno[2,3-c]pyrrole
CID 118210150
(3As,6as)-hexahydro-2h-thieno[2,3-c]pyrrole 1,1-dioxide
CID 25324035
(3aR,6aR)-Hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide
CID 25324033
(3aR,6aS)-hexahydro-1H-2lambda6-thieno[3,4-c]pyrrole-2,2-dione
CID 68087153
1Lambda6-thia-7-azaspiro[4.4]nonane-1,1-dione
CID 105436280
(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-b]pyrrole 5,5-dioxide
CID 105431706
rac-(3aR,6aS)-3a-methyl-hexahydro-1H-2lambda6-thieno[3,4-c]pyrrole-2,2-dione
CID 132344057

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide;hydrochloride?
The IUPAC name of (3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide;hydrochloride (CID 162624163) is (3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide;hydrochloride.
What is the SMILES notation for (3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide;hydrochloride?
The canonical SMILES for (3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide;hydrochloride is Cl.O=S1(=O)CC[C@H]2CNC[C@H]21.
What is the InChIKey of (3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide;hydrochloride?
The InChIKey is HBCCGYYXTOICAJ-RIHPBJNCSA-N. The full InChI is InChI=1S/C6H11NO2S.ClH/c8-10(9)2-1-5-3-7-4-6(5)10;/h5-7H,1-4H2;1H/t5-,6+;/m0./s1.
What are the key properties of (3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide;hydrochloride?
(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide;hydrochloride has a molecular weight of 197.69 g/mol, XLogP of -0.19, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide;hydrochloride is sourced from PubChem (CID 162624163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).