5-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]oxolan-2-one

C17H23NO2S — CID 131936592

IUPAC5-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]oxolan-2-one
SMILESCc1ccc(SC2CCN(CC3CCC(=O)O3)CC2)cc1
InChIInChI=1S/C17H23NO2S/c1-13-2-5-15(6-3-13)21-16-8-10-18(11-9-16)12-14-4-7-17(19)20-14/h2-3,5-6,14,16H,4,7-12H2,1H3
InChIKeyMYBKWJVXMMOSFV-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.26
Rot. Bonds4

About 5-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]oxolan-2-one

5-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]oxolan-2-one (PubChem CID 131936592) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 5-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]oxolan-2-one.

Molecular Properties

Compound Name5-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]oxolan-2-one
PubChem CID131936592
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name5-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]oxolan-2-one
SMILESCc1ccc(SC2CCN(CC3CCC(=O)O3)CC2)cc1
InChIInChI=1S/C17H23NO2S/c1-13-2-5-15(6-3-13)21-16-8-10-18(11-9-16)12-14-4-7-17(19)20-14/h2-3,5-6,14,16H,4,7-12H2,1H3
InChIKeyMYBKWJVXMMOSFV-UHFFFAOYSA-N
XLogP3.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]oxolan-2-one?
The IUPAC name of 5-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]oxolan-2-one (CID 131936592) is 5-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]oxolan-2-one.
What is the SMILES notation for 5-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]oxolan-2-one?
The canonical SMILES for 5-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]oxolan-2-one is Cc1ccc(SC2CCN(CC3CCC(=O)O3)CC2)cc1.
What is the InChIKey of 5-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]oxolan-2-one?
The InChIKey is MYBKWJVXMMOSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-13-2-5-15(6-3-13)21-16-8-10-18(11-9-16)12-14-4-7-17(19)20-14/h2-3,5-6,14,16H,4,7-12H2,1H3.
What are the key properties of 5-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]oxolan-2-one?
5-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]oxolan-2-one has a molecular weight of 305.44 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]oxolan-2-one is sourced from PubChem (CID 131936592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).