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

C12H15NS — CID 22335642

IUPAC5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-pyrrole
SMILESCSc1ccc(CC2=NCCC2)cc1
InChIInChI=1S/C12H15NS/c1-14-12-6-4-10(5-7-12)9-11-3-2-8-13-11/h4-7H,2-3,8-9H2,1H3
InChIKeyRKBMKGLWKJEOEP-UHFFFAOYSA-N
MW205.33 g/mol
LogP3.19
Rot. Bonds3

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

5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-pyrrole (PubChem CID 22335642) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-pyrrole
PubChem CID22335642
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-pyrrole
SMILESCSc1ccc(CC2=NCCC2)cc1
InChIInChI=1S/C12H15NS/c1-14-12-6-4-10(5-7-12)9-11-3-2-8-13-11/h4-7H,2-3,8-9H2,1H3
InChIKeyRKBMKGLWKJEOEP-UHFFFAOYSA-N
XLogP3.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-pyrrole (CID 22335642) is 5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-pyrrole is CSc1ccc(CC2=NCCC2)cc1.
What is the InChIKey of 5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-pyrrole?
The InChIKey is RKBMKGLWKJEOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-14-12-6-4-10(5-7-12)9-11-3-2-8-13-11/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-pyrrole?
5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 205.33 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 22335642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).