1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one

C16H23NO2S — CID 102785232

IUPAC1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
SMILESCc1ccc(SCCC(=O)N2CCC(C)C2CO)cc1
InChIInChI=1S/C16H23NO2S/c1-12-3-5-14(6-4-12)20-10-8-16(19)17-9-7-13(2)15(17)11-18/h3-6,13,15,18H,7-11H2,1-2H3
InChIKeyOXCSTBUOXKDPSA-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.71
Rot. Bonds5

About 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one

1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one (PubChem CID 102785232) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
PubChem CID102785232
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
SMILESCc1ccc(SCCC(=O)N2CCC(C)C2CO)cc1
InChIInChI=1S/C16H23NO2S/c1-12-3-5-14(6-4-12)20-10-8-16(19)17-9-7-13(2)15(17)11-18/h3-6,13,15,18H,7-11H2,1-2H3
InChIKeyOXCSTBUOXKDPSA-UHFFFAOYSA-N
XLogP2.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one (CID 102785232) is 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one is Cc1ccc(SCCC(=O)N2CCC(C)C2CO)cc1.
What is the InChIKey of 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one?
The InChIKey is OXCSTBUOXKDPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-12-3-5-14(6-4-12)20-10-8-16(19)17-9-7-13(2)15(17)11-18/h3-6,13,15,18H,7-11H2,1-2H3.
What are the key properties of 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one?
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one has a molecular weight of 293.43 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one is sourced from PubChem (CID 102785232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).