5-(3-methylsulfanylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C10H20N2S — CID 66213327

IUPAC5-(3-methylsulfanylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCSCCCN1CC2CNCC2C1
InChIInChI=1S/C10H20N2S/c1-13-4-2-3-12-7-9-5-11-6-10(9)8-12/h9-11H,2-8H2,1H3
InChIKeyLDCKZDHVCCAMBL-UHFFFAOYSA-N
MW200.35 g/mol
LogP0.89
Rot. Bonds4

About 5-(3-methylsulfanylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-(3-methylsulfanylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66213327) has the molecular formula C10H20N2S and a molecular weight of 200.35 g/mol. Its IUPAC name is 5-(3-methylsulfanylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(3-methylsulfanylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66213327
Molecular FormulaC10H20N2S
Molecular Weight200.35 g/mol
Exact Mass200.13
IUPAC Name5-(3-methylsulfanylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCSCCCN1CC2CNCC2C1
InChIInChI=1S/C10H20N2S/c1-13-4-2-3-12-7-9-5-11-6-10(9)8-12/h9-11H,2-8H2,1H3
InChIKeyLDCKZDHVCCAMBL-UHFFFAOYSA-N
XLogP0.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylsulfanylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(3-methylsulfanylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66213327) is 5-(3-methylsulfanylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(3-methylsulfanylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(3-methylsulfanylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CSCCCN1CC2CNCC2C1.
What is the InChIKey of 5-(3-methylsulfanylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is LDCKZDHVCCAMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2S/c1-13-4-2-3-12-7-9-5-11-6-10(9)8-12/h9-11H,2-8H2,1H3.
What are the key properties of 5-(3-methylsulfanylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(3-methylsulfanylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 200.35 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylsulfanylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66213327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).