[2-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(2-methylsulfanylphenyl)methanone

C19H19NOS — CID 24725530

IUPAC[2-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)c1ccccc1CN1CC=CC1
InChIInChI=1S/C19H19NOS/c1-22-18-11-5-4-10-17(18)19(21)16-9-3-2-8-15(16)14-20-12-6-7-13-20/h2-11H,12-14H2,1H3
InChIKeyDMSFZLYMDBRDCO-UHFFFAOYSA-N
MW309.43 g/mol
LogP4.01
Rot. Bonds5

About [2-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(2-methylsulfanylphenyl)methanone

[2-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(2-methylsulfanylphenyl)methanone (PubChem CID 24725530) has the molecular formula C19H19NOS and a molecular weight of 309.43 g/mol. Its IUPAC name is [2-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[2-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(2-methylsulfanylphenyl)methanone
PubChem CID24725530
Molecular FormulaC19H19NOS
Molecular Weight309.43 g/mol
Exact Mass309.12
IUPAC Name[2-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)c1ccccc1CN1CC=CC1
InChIInChI=1S/C19H19NOS/c1-22-18-11-5-4-10-17(18)19(21)16-9-3-2-8-15(16)14-20-12-6-7-13-20/h2-11H,12-14H2,1H3
InChIKeyDMSFZLYMDBRDCO-UHFFFAOYSA-N
XLogP4.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-(azetidin-1-ylmethyl)phenyl]-(2-methylsulfanylphenyl)methanone
CID 24725303
[2-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(3-methylphenyl)methanone
CID 24725519
(3-bromophenyl)-[2-(2,5-dihydropyrrol-1-ylmethyl)phenyl]methanone
CID 24725532
2,5-bis(2-methylsulfanylbenzoyl)terephthalic acid
CID 23586491
cyclopenta-1,3-dien-1-yl-(2-methylsulfanylphenyl)methanone
CID 102043267
(2-methylsulfanylphenyl)-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 24724285
(2-methylphenyl)-[2-(thiomorpholin-4-ylmethyl)phenyl]methanone
CID 24725405
(2-methylsulfanylphenyl)-phenylmethanone
CID 14145188
2-methyl-1-(2-methylsulfanylphenyl)propan-1-one
CID 19361702
1-[(2-methylsulfanylphenyl)methyl]azetidine
CID 131107256
2-methylsulfanylbenzoate
CID 6932478
[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone
CID 24725361

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(2-methylsulfanylphenyl)methanone?
The IUPAC name of [2-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(2-methylsulfanylphenyl)methanone (CID 24725530) is [2-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for [2-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for [2-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(2-methylsulfanylphenyl)methanone is CSc1ccccc1C(=O)c1ccccc1CN1CC=CC1.
What is the InChIKey of [2-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(2-methylsulfanylphenyl)methanone?
The InChIKey is DMSFZLYMDBRDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NOS/c1-22-18-11-5-4-10-17(18)19(21)16-9-3-2-8-15(16)14-20-12-6-7-13-20/h2-11H,12-14H2,1H3.
What are the key properties of [2-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(2-methylsulfanylphenyl)methanone?
[2-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(2-methylsulfanylphenyl)methanone has a molecular weight of 309.43 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(2-methylsulfanylphenyl)methanone is sourced from PubChem (CID 24725530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).