1-methyl-2,3-dihydropyrrole-5-thiolate

C5H8NS- — CID 44631406

IUPAC1-methyl-2,3-dihydropyrrole-5-thiolate
SMILESCN1CCC=C1[S-]
InChIInChI=1S/C5H9NS/c1-6-4-2-3-5(6)7/h3,7H,2,4H2,1H3/p-1
InChIKeyDCHKJXDISOGKIC-UHFFFAOYSA-M
MW114.19 g/mol
LogP0.71
Rot. Bonds

About 1-methyl-2,3-dihydropyrrole-5-thiolate

1-methyl-2,3-dihydropyrrole-5-thiolate (PubChem CID 44631406) has the molecular formula C5H8NS- and a molecular weight of 114.19 g/mol. Its IUPAC name is 1-methyl-2,3-dihydropyrrole-5-thiolate.

Molecular Properties

Compound Name1-methyl-2,3-dihydropyrrole-5-thiolate
PubChem CID44631406
Molecular FormulaC5H8NS-
Molecular Weight114.19 g/mol
Exact Mass114.04
IUPAC Name1-methyl-2,3-dihydropyrrole-5-thiolate
SMILESCN1CCC=C1[S-]
InChIInChI=1S/C5H9NS/c1-6-4-2-3-5(6)7/h3,7H,2,4H2,1H3/p-1
InChIKeyDCHKJXDISOGKIC-UHFFFAOYSA-M
XLogP0.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.19
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-5-(methylsulfanyl)-2,3-dihydro-1H-pyrrole
CID 11286471
1-methyl-3,4-dihydro-2H-pyridine-6-thiolate
CID 134875621
(E)-1-(dimethylamino)but-1-ene-1-thiolate
CID 134875713
1-Methyl-2,3-dihydropyrrole-5-thiol
CID 12863627
1-methyl-3,5-dihydro-2H-pyrrol-5-ide;yttrium
CID 59153232
1-methyl-2H-pyrrole-3-thione
CID 130453506
1-Methyl-5-methylsulfanyl-2,3-dihydropyrrole;hydroiodide
CID 173443939
1-Methyl-5-[(1-methyl-2,3-dihydropyrrol-5-yl)disulfanyl]-2,3-dihydropyrrole
CID 101072422
1-methyl-3,4-dihydro-2H-pyridine-6-thiol
CID 134875622
(E)-1-(dimethylamino)but-1-ene-1-thiol
CID 134875714

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3-dihydropyrrole-5-thiolate?
The IUPAC name of 1-methyl-2,3-dihydropyrrole-5-thiolate (CID 44631406) is 1-methyl-2,3-dihydropyrrole-5-thiolate.
What is the SMILES notation for 1-methyl-2,3-dihydropyrrole-5-thiolate?
The canonical SMILES for 1-methyl-2,3-dihydropyrrole-5-thiolate is CN1CCC=C1[S-].
What is the InChIKey of 1-methyl-2,3-dihydropyrrole-5-thiolate?
The InChIKey is DCHKJXDISOGKIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9NS/c1-6-4-2-3-5(6)7/h3,7H,2,4H2,1H3/p-1.
What are the key properties of 1-methyl-2,3-dihydropyrrole-5-thiolate?
1-methyl-2,3-dihydropyrrole-5-thiolate has a molecular weight of 114.19 g/mol, XLogP of 0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3-dihydropyrrole-5-thiolate is sourced from PubChem (CID 44631406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).