5-methylsulfanyl-2-phenyl-3,4-dihydro-2H-pyrrole

C11H13NS — CID 86171847

IUPAC5-methylsulfanyl-2-phenyl-3,4-dihydro-2H-pyrrole
SMILESCSC1=NC(c2ccccc2)CC1
InChIInChI=1S/C11H13NS/c1-13-11-8-7-10(12-11)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyZIBGNDVUEKGPNM-UHFFFAOYSA-N
MW191.30 g/mol
LogP3.28
Rot. Bonds1

About 5-methylsulfanyl-2-phenyl-3,4-dihydro-2H-pyrrole

5-methylsulfanyl-2-phenyl-3,4-dihydro-2H-pyrrole (PubChem CID 86171847) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 5-methylsulfanyl-2-phenyl-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-methylsulfanyl-2-phenyl-3,4-dihydro-2H-pyrrole
PubChem CID86171847
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name5-methylsulfanyl-2-phenyl-3,4-dihydro-2H-pyrrole
SMILESCSC1=NC(c2ccccc2)CC1
InChIInChI=1S/C11H13NS/c1-13-11-8-7-10(12-11)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyZIBGNDVUEKGPNM-UHFFFAOYSA-N
XLogP3.28
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-phenyl-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-methylsulfanyl-2-phenyl-3,4-dihydro-2H-pyrrole (CID 86171847) is 5-methylsulfanyl-2-phenyl-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-methylsulfanyl-2-phenyl-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-methylsulfanyl-2-phenyl-3,4-dihydro-2H-pyrrole is CSC1=NC(c2ccccc2)CC1.
What is the InChIKey of 5-methylsulfanyl-2-phenyl-3,4-dihydro-2H-pyrrole?
The InChIKey is ZIBGNDVUEKGPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-13-11-8-7-10(12-11)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3.
What are the key properties of 5-methylsulfanyl-2-phenyl-3,4-dihydro-2H-pyrrole?
5-methylsulfanyl-2-phenyl-3,4-dihydro-2H-pyrrole has a molecular weight of 191.30 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-phenyl-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 86171847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).