3-ethyl-1,2-dihydropyrrole-5-thione

C6H9NS — CID 143698010

IUPAC3-ethyl-1,2-dihydropyrrole-5-thione
SMILESCCC1=CC(=S)NC1
InChIInChI=1S/C6H9NS/c1-2-5-3-6(8)7-4-5/h3H,2,4H2,1H3,(H,7,8)
InChIKeyMQQBMTUXKSHXRT-UHFFFAOYSA-N
MW127.21 g/mol
LogP1.25
Rot. Bonds1

About 3-ethyl-1,2-dihydropyrrole-5-thione

3-ethyl-1,2-dihydropyrrole-5-thione (PubChem CID 143698010) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is 3-ethyl-1,2-dihydropyrrole-5-thione.

Molecular Properties

Compound Name3-ethyl-1,2-dihydropyrrole-5-thione
PubChem CID143698010
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Name3-ethyl-1,2-dihydropyrrole-5-thione
SMILESCCC1=CC(=S)NC1
InChIInChI=1S/C6H9NS/c1-2-5-3-6(8)7-4-5/h3H,2,4H2,1H3,(H,7,8)
InChIKeyMQQBMTUXKSHXRT-UHFFFAOYSA-N
XLogP1.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,2-dihydropyrrole-5-thione?
The IUPAC name of 3-ethyl-1,2-dihydropyrrole-5-thione (CID 143698010) is 3-ethyl-1,2-dihydropyrrole-5-thione.
What is the SMILES notation for 3-ethyl-1,2-dihydropyrrole-5-thione?
The canonical SMILES for 3-ethyl-1,2-dihydropyrrole-5-thione is CCC1=CC(=S)NC1.
What is the InChIKey of 3-ethyl-1,2-dihydropyrrole-5-thione?
The InChIKey is MQQBMTUXKSHXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS/c1-2-5-3-6(8)7-4-5/h3H,2,4H2,1H3,(H,7,8).
What are the key properties of 3-ethyl-1,2-dihydropyrrole-5-thione?
3-ethyl-1,2-dihydropyrrole-5-thione has a molecular weight of 127.21 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,2-dihydropyrrole-5-thione is sourced from PubChem (CID 143698010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).