1-methyl-3-(1-methylthiopyran-4-yl)-2,5-dihydropyrrole

C11H15NS — CID 163734582

IUPAC1-methyl-3-(1-methylthiopyran-4-yl)-2,5-dihydropyrrole
SMILESCN1CC=C(C2=CC=S(C)C=C2)C1
InChIInChI=1S/C11H15NS/c1-12-6-3-11(9-12)10-4-7-13(2)8-5-10/h3-5,7-8H,6,9H2,1-2H3
InChIKeyLCMBITYKSYWPRU-UHFFFAOYSA-N
MW193.31 g/mol
LogP2.01
Rot. Bonds1

About 1-methyl-3-(1-methylthiopyran-4-yl)-2,5-dihydropyrrole

1-methyl-3-(1-methylthiopyran-4-yl)-2,5-dihydropyrrole (PubChem CID 163734582) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is 1-methyl-3-(1-methylthiopyran-4-yl)-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-methyl-3-(1-methylthiopyran-4-yl)-2,5-dihydropyrrole
PubChem CID163734582
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Name1-methyl-3-(1-methylthiopyran-4-yl)-2,5-dihydropyrrole
SMILESCN1CC=C(C2=CC=S(C)C=C2)C1
InChIInChI=1S/C11H15NS/c1-12-6-3-11(9-12)10-4-7-13(2)8-5-10/h3-5,7-8H,6,9H2,1-2H3
InChIKeyLCMBITYKSYWPRU-UHFFFAOYSA-N
XLogP2.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(1-methylthiopyran-4-yl)-2,5-dihydropyrrole?
The IUPAC name of 1-methyl-3-(1-methylthiopyran-4-yl)-2,5-dihydropyrrole (CID 163734582) is 1-methyl-3-(1-methylthiopyran-4-yl)-2,5-dihydropyrrole.
What is the SMILES notation for 1-methyl-3-(1-methylthiopyran-4-yl)-2,5-dihydropyrrole?
The canonical SMILES for 1-methyl-3-(1-methylthiopyran-4-yl)-2,5-dihydropyrrole is CN1CC=C(C2=CC=S(C)C=C2)C1.
What is the InChIKey of 1-methyl-3-(1-methylthiopyran-4-yl)-2,5-dihydropyrrole?
The InChIKey is LCMBITYKSYWPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS/c1-12-6-3-11(9-12)10-4-7-13(2)8-5-10/h3-5,7-8H,6,9H2,1-2H3.
What are the key properties of 1-methyl-3-(1-methylthiopyran-4-yl)-2,5-dihydropyrrole?
1-methyl-3-(1-methylthiopyran-4-yl)-2,5-dihydropyrrole has a molecular weight of 193.31 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1-methylthiopyran-4-yl)-2,5-dihydropyrrole is sourced from PubChem (CID 163734582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).