1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone

C21H26N2OS — CID 70748789

IUPAC1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone
SMILESCc1ccc([C@@H]2CN(C(=O)CSc3ccccc3)C[C@H]2N(C)C)cc1
InChIInChI=1S/C21H26N2OS/c1-16-9-11-17(12-10-16)19-13-23(14-20(19)22(2)3)21(24)15-25-18-7-5-4-6-8-18/h4-12,19-20H,13-15H2,1-3H3/t19-,20+/m0/s1
InChIKeyHFYKIQNWIYKKKD-VQTJNVASSA-N
MW354.52 g/mol
LogP3.64
Rot. Bonds5

About 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone

1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone (PubChem CID 70748789) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone
PubChem CID70748789
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone
SMILESCc1ccc([C@@H]2CN(C(=O)CSc3ccccc3)C[C@H]2N(C)C)cc1
InChIInChI=1S/C21H26N2OS/c1-16-9-11-17(12-10-16)19-13-23(14-20(19)22(2)3)21(24)15-25-18-7-5-4-6-8-18/h4-12,19-20H,13-15H2,1-3H3/t19-,20+/m0/s1
InChIKeyHFYKIQNWIYKKKD-VQTJNVASSA-N
XLogP3.64
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone (CID 70748789) is 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone is Cc1ccc([C@@H]2CN(C(=O)CSc3ccccc3)C[C@H]2N(C)C)cc1.
What is the InChIKey of 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is HFYKIQNWIYKKKD-VQTJNVASSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-16-9-11-17(12-10-16)19-13-23(14-20(19)22(2)3)21(24)15-25-18-7-5-4-6-8-18/h4-12,19-20H,13-15H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone?
1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone has a molecular weight of 354.52 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 70748789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).