3-(methylsulfanylmethyl)-2,5-dihydro-1H-pyrrole

C6H11NS — CID 117205423

IUPAC3-(methylsulfanylmethyl)-2,5-dihydro-1H-pyrrole
SMILESCSCC1=CCNC1
InChIInChI=1S/C6H11NS/c1-8-5-6-2-3-7-4-6/h2,7H,3-5H2,1H3
InChIKeyZVPNNHPTYBIEMB-UHFFFAOYSA-N
MW129.23 g/mol
LogP0.88
Rot. Bonds2

About 3-(methylsulfanylmethyl)-2,5-dihydro-1H-pyrrole

3-(methylsulfanylmethyl)-2,5-dihydro-1H-pyrrole (PubChem CID 117205423) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)-2,5-dihydro-1H-pyrrole.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)-2,5-dihydro-1H-pyrrole
PubChem CID117205423
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name3-(methylsulfanylmethyl)-2,5-dihydro-1H-pyrrole
SMILESCSCC1=CCNC1
InChIInChI=1S/C6H11NS/c1-8-5-6-2-3-7-4-6/h2,7H,3-5H2,1H3
InChIKeyZVPNNHPTYBIEMB-UHFFFAOYSA-N
XLogP0.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(methylsulfanylmethyl)-2,5-dihydro-1H-pyrrole?
The IUPAC name of 3-(methylsulfanylmethyl)-2,5-dihydro-1H-pyrrole (CID 117205423) is 3-(methylsulfanylmethyl)-2,5-dihydro-1H-pyrrole.
What is the SMILES notation for 3-(methylsulfanylmethyl)-2,5-dihydro-1H-pyrrole?
The canonical SMILES for 3-(methylsulfanylmethyl)-2,5-dihydro-1H-pyrrole is CSCC1=CCNC1.
What is the InChIKey of 3-(methylsulfanylmethyl)-2,5-dihydro-1H-pyrrole?
The InChIKey is ZVPNNHPTYBIEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS/c1-8-5-6-2-3-7-4-6/h2,7H,3-5H2,1H3.
What are the key properties of 3-(methylsulfanylmethyl)-2,5-dihydro-1H-pyrrole?
3-(methylsulfanylmethyl)-2,5-dihydro-1H-pyrrole has a molecular weight of 129.23 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)-2,5-dihydro-1H-pyrrole is sourced from PubChem (CID 117205423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).