5-[(E)-2-methylsulfanylprop-1-enyl]-3,4-dihydro-2H-pyrrole

C8H13NS — CID 5372591

IUPAC5-[(E)-2-methylsulfanylprop-1-enyl]-3,4-dihydro-2H-pyrrole
SMILESCS/C(C)=C/C1=NCCC1
InChIInChI=1S/C8H13NS/c1-7(10-2)6-8-4-3-5-9-8/h6H,3-5H2,1-2H3/b7-6+
InChIKeyKXBFKDOTCGOHRJ-VOTSOKGWSA-N
MW155.27 g/mol
LogP2.49
Rot. Bonds2

About 5-[(E)-2-methylsulfanylprop-1-enyl]-3,4-dihydro-2H-pyrrole

5-[(E)-2-methylsulfanylprop-1-enyl]-3,4-dihydro-2H-pyrrole (PubChem CID 5372591) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 5-[(E)-2-methylsulfanylprop-1-enyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-[(E)-2-methylsulfanylprop-1-enyl]-3,4-dihydro-2H-pyrrole
PubChem CID5372591
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name5-[(E)-2-methylsulfanylprop-1-enyl]-3,4-dihydro-2H-pyrrole
SMILESCS/C(C)=C/C1=NCCC1
InChIInChI=1S/C8H13NS/c1-7(10-2)6-8-4-3-5-9-8/h6H,3-5H2,1-2H3/b7-6+
InChIKeyKXBFKDOTCGOHRJ-VOTSOKGWSA-N
XLogP2.49
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-methylsulfanylprop-1-enyl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-[(E)-2-methylsulfanylprop-1-enyl]-3,4-dihydro-2H-pyrrole (CID 5372591) is 5-[(E)-2-methylsulfanylprop-1-enyl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-[(E)-2-methylsulfanylprop-1-enyl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-[(E)-2-methylsulfanylprop-1-enyl]-3,4-dihydro-2H-pyrrole is CS/C(C)=C/C1=NCCC1.
What is the InChIKey of 5-[(E)-2-methylsulfanylprop-1-enyl]-3,4-dihydro-2H-pyrrole?
The InChIKey is KXBFKDOTCGOHRJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H13NS/c1-7(10-2)6-8-4-3-5-9-8/h6H,3-5H2,1-2H3/b7-6+.
What are the key properties of 5-[(E)-2-methylsulfanylprop-1-enyl]-3,4-dihydro-2H-pyrrole?
5-[(E)-2-methylsulfanylprop-1-enyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 155.27 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-methylsulfanylprop-1-enyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 5372591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).