[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone

C19H22N2O2S — CID 827134

IUPAC[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccccc2Sc2ccccc2CO)CC1
InChIInChI=1S/C19H22N2O2S/c1-20-10-12-21(13-11-20)19(23)16-7-3-5-9-18(16)24-17-8-4-2-6-15(17)14-22/h2-9,22H,10-14H2,1H3
InChIKeyFEHQENHYNXKHON-UHFFFAOYSA-N
MW342.46 g/mol
LogP2.72
Rot. Bonds4

About [2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone

[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 827134) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is [2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID827134
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccccc2Sc2ccccc2CO)CC1
InChIInChI=1S/C19H22N2O2S/c1-20-10-12-21(13-11-20)19(23)16-7-3-5-9-18(16)24-17-8-4-2-6-15(17)14-22/h2-9,22H,10-14H2,1H3
InChIKeyFEHQENHYNXKHON-UHFFFAOYSA-N
XLogP2.72
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone (CID 827134) is [2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccccc2Sc2ccccc2CO)CC1.
What is the InChIKey of [2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is FEHQENHYNXKHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-20-10-12-21(13-11-20)19(23)16-7-3-5-9-18(16)24-17-8-4-2-6-15(17)14-22/h2-9,22H,10-14H2,1H3.
What are the key properties of [2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone?
[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 342.46 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 827134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).