(4-methylphenyl)-(1-phenylsulfanylpiperidin-4-yl)methanone

C19H21NOS — CID 12645569

IUPAC(4-methylphenyl)-(1-phenylsulfanylpiperidin-4-yl)methanone
SMILESCc1ccc(C(=O)C2CCN(Sc3ccccc3)CC2)cc1
InChIInChI=1S/C19H21NOS/c1-15-7-9-16(10-8-15)19(21)17-11-13-20(14-12-17)22-18-5-3-2-4-6-18/h2-10,17H,11-14H2,1H3
InChIKeyGVODEKCMTVGIBW-UHFFFAOYSA-N
MW311.45 g/mol
LogP4.60
Rot. Bonds4

About (4-methylphenyl)-(1-phenylsulfanylpiperidin-4-yl)methanone

(4-methylphenyl)-(1-phenylsulfanylpiperidin-4-yl)methanone (PubChem CID 12645569) has the molecular formula C19H21NOS and a molecular weight of 311.45 g/mol. Its IUPAC name is (4-methylphenyl)-(1-phenylsulfanylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name(4-methylphenyl)-(1-phenylsulfanylpiperidin-4-yl)methanone
PubChem CID12645569
Molecular FormulaC19H21NOS
Molecular Weight311.45 g/mol
Exact Mass311.13
IUPAC Name(4-methylphenyl)-(1-phenylsulfanylpiperidin-4-yl)methanone
SMILESCc1ccc(C(=O)C2CCN(Sc3ccccc3)CC2)cc1
InChIInChI=1S/C19H21NOS/c1-15-7-9-16(10-8-15)19(21)17-11-13-20(14-12-17)22-18-5-3-2-4-6-18/h2-10,17H,11-14H2,1H3
InChIKeyGVODEKCMTVGIBW-UHFFFAOYSA-N
XLogP4.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-(1-phenylsulfanylpiperidin-4-yl)methanone?
The IUPAC name of (4-methylphenyl)-(1-phenylsulfanylpiperidin-4-yl)methanone (CID 12645569) is (4-methylphenyl)-(1-phenylsulfanylpiperidin-4-yl)methanone.
What is the SMILES notation for (4-methylphenyl)-(1-phenylsulfanylpiperidin-4-yl)methanone?
The canonical SMILES for (4-methylphenyl)-(1-phenylsulfanylpiperidin-4-yl)methanone is Cc1ccc(C(=O)C2CCN(Sc3ccccc3)CC2)cc1.
What is the InChIKey of (4-methylphenyl)-(1-phenylsulfanylpiperidin-4-yl)methanone?
The InChIKey is GVODEKCMTVGIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NOS/c1-15-7-9-16(10-8-15)19(21)17-11-13-20(14-12-17)22-18-5-3-2-4-6-18/h2-10,17H,11-14H2,1H3.
What are the key properties of (4-methylphenyl)-(1-phenylsulfanylpiperidin-4-yl)methanone?
(4-methylphenyl)-(1-phenylsulfanylpiperidin-4-yl)methanone has a molecular weight of 311.45 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-(1-phenylsulfanylpiperidin-4-yl)methanone is sourced from PubChem (CID 12645569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).