2,3-dihydro-1H-pyrrole;2,3-dihydrothiophene 1-oxide

C8H13NOS — CID 144627231

IUPAC2,3-dihydro-1H-pyrrole;2,3-dihydrothiophene 1-oxide
SMILESC1=CNCC1.O=S1C=CCC1
InChIInChI=1S/C4H7N.C4H6OS/c1-2-4-5-3-1;5-6-3-1-2-4-6/h1,3,5H,2,4H2;1,3H,2,4H2
InChIKeyJFUWAPJLFWDDBB-UHFFFAOYSA-N
MW171.27 g/mol
LogP1.15
Rot. Bonds

About 2,3-dihydro-1H-pyrrole;2,3-dihydrothiophene 1-oxide

2,3-dihydro-1H-pyrrole;2,3-dihydrothiophene 1-oxide (PubChem CID 144627231) has the molecular formula C8H13NOS and a molecular weight of 171.27 g/mol. Its IUPAC name is 2,3-dihydro-1H-pyrrole;2,3-dihydrothiophene 1-oxide.

Molecular Properties

Compound Name2,3-dihydro-1H-pyrrole;2,3-dihydrothiophene 1-oxide
PubChem CID144627231
Molecular FormulaC8H13NOS
Molecular Weight171.27 g/mol
Exact Mass171.07
IUPAC Name2,3-dihydro-1H-pyrrole;2,3-dihydrothiophene 1-oxide
SMILESC1=CNCC1.O=S1C=CCC1
InChIInChI=1S/C4H7N.C4H6OS/c1-2-4-5-3-1;5-6-3-1-2-4-6/h1,3,5H,2,4H2;1,3H,2,4H2
InChIKeyJFUWAPJLFWDDBB-UHFFFAOYSA-N
XLogP1.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-pyrrole;2,3-dihydrothiophene 1-oxide?
The IUPAC name of 2,3-dihydro-1H-pyrrole;2,3-dihydrothiophene 1-oxide (CID 144627231) is 2,3-dihydro-1H-pyrrole;2,3-dihydrothiophene 1-oxide.
What is the SMILES notation for 2,3-dihydro-1H-pyrrole;2,3-dihydrothiophene 1-oxide?
The canonical SMILES for 2,3-dihydro-1H-pyrrole;2,3-dihydrothiophene 1-oxide is C1=CNCC1.O=S1C=CCC1.
What is the InChIKey of 2,3-dihydro-1H-pyrrole;2,3-dihydrothiophene 1-oxide?
The InChIKey is JFUWAPJLFWDDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N.C4H6OS/c1-2-4-5-3-1;5-6-3-1-2-4-6/h1,3,5H,2,4H2;1,3H,2,4H2.
What are the key properties of 2,3-dihydro-1H-pyrrole;2,3-dihydrothiophene 1-oxide?
2,3-dihydro-1H-pyrrole;2,3-dihydrothiophene 1-oxide has a molecular weight of 171.27 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-pyrrole;2,3-dihydrothiophene 1-oxide is sourced from PubChem (CID 144627231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).