[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone

C19H19NOS — CID 24724625

IUPAC[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)c2ccc(CN3CC=CC3)cc2)cc1
InChIInChI=1S/C19H19NOS/c1-22-18-10-8-17(9-11-18)19(21)16-6-4-15(5-7-16)14-20-12-2-3-13-20/h2-11H,12-14H2,1H3
InChIKeyKPYQJBYPYKLZKF-UHFFFAOYSA-N
MW309.43 g/mol
LogP4.01
Rot. Bonds5

About [4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone

[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone (PubChem CID 24724625) has the molecular formula C19H19NOS and a molecular weight of 309.43 g/mol. Its IUPAC name is [4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone
PubChem CID24724625
Molecular FormulaC19H19NOS
Molecular Weight309.43 g/mol
Exact Mass309.12
IUPAC Name[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)c2ccc(CN3CC=CC3)cc2)cc1
InChIInChI=1S/C19H19NOS/c1-22-18-10-8-17(9-11-18)19(21)16-6-4-15(5-7-16)14-20-12-2-3-13-20/h2-11H,12-14H2,1H3
InChIKeyKPYQJBYPYKLZKF-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

1-[(4-ethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 2901181
2-[1-[(4-methylsulfanylphenyl)methyl]azetidin-3-yl]acetic acid
CID 64618526
(3,5-difluorophenyl)-(4-methylsulfanylphenyl)methanone
CID 2758307
(4-fluorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 24724346
(4-fluorophenyl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24724574
[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-phenylphenyl)methanone;oxalic acid
CID 17366305
3-(4-benzylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)propan-1-one;dihydrochloride
CID 10159552
(3-fluoro-5-methylphenyl)-(4-methylsulfanylphenyl)methanone
CID 112694116
1-ethylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 719602
(2-methylsulfanylphenyl)-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 24724285
(2,5-diethylphenyl)-(4-methylsulfanylphenyl)methanone
CID 79215685
(3-chloro-4-methylphenyl)-(4-methylsulfanylphenyl)methanone
CID 113241964

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone?
The IUPAC name of [4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone (CID 24724625) is [4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for [4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for [4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone is CSc1ccc(C(=O)c2ccc(CN3CC=CC3)cc2)cc1.
What is the InChIKey of [4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone?
The InChIKey is KPYQJBYPYKLZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NOS/c1-22-18-10-8-17(9-11-18)19(21)16-6-4-15(5-7-16)14-20-12-2-3-13-20/h2-11H,12-14H2,1H3.
What are the key properties of [4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone?
[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(4-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 [4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 24724625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).