5-(3-methylsulfanylphenyl)-3,4-dihydro-2H-pyrrole

C11H13NS — CID 59511940

IUPAC5-(3-methylsulfanylphenyl)-3,4-dihydro-2H-pyrrole
SMILESCSc1cccc(C2=NCCC2)c1
InChIInChI=1S/C11H13NS/c1-13-10-5-2-4-9(8-10)11-6-3-7-12-11/h2,4-5,8H,3,6-7H2,1H3
InChIKeyPNZFGORKWZBMMJ-UHFFFAOYSA-N
MW191.30 g/mol
LogP2.99
Rot. Bonds2

About 5-(3-methylsulfanylphenyl)-3,4-dihydro-2H-pyrrole

5-(3-methylsulfanylphenyl)-3,4-dihydro-2H-pyrrole (PubChem CID 59511940) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 5-(3-methylsulfanylphenyl)-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-(3-methylsulfanylphenyl)-3,4-dihydro-2H-pyrrole
PubChem CID59511940
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name5-(3-methylsulfanylphenyl)-3,4-dihydro-2H-pyrrole
SMILESCSc1cccc(C2=NCCC2)c1
InChIInChI=1S/C11H13NS/c1-13-10-5-2-4-9(8-10)11-6-3-7-12-11/h2,4-5,8H,3,6-7H2,1H3
InChIKeyPNZFGORKWZBMMJ-UHFFFAOYSA-N
XLogP2.99
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylsulfanylphenyl)-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-(3-methylsulfanylphenyl)-3,4-dihydro-2H-pyrrole (CID 59511940) is 5-(3-methylsulfanylphenyl)-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-(3-methylsulfanylphenyl)-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-(3-methylsulfanylphenyl)-3,4-dihydro-2H-pyrrole is CSc1cccc(C2=NCCC2)c1.
What is the InChIKey of 5-(3-methylsulfanylphenyl)-3,4-dihydro-2H-pyrrole?
The InChIKey is PNZFGORKWZBMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-13-10-5-2-4-9(8-10)11-6-3-7-12-11/h2,4-5,8H,3,6-7H2,1H3.
What are the key properties of 5-(3-methylsulfanylphenyl)-3,4-dihydro-2H-pyrrole?
5-(3-methylsulfanylphenyl)-3,4-dihydro-2H-pyrrole has a molecular weight of 191.30 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylsulfanylphenyl)-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 59511940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).