2-(3-hydroxyphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone

C13H18N2O2S — CID 104590537

IUPAC2-(3-hydroxyphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CSc2cccc(O)c2)CC1
InChIInChI=1S/C13H18N2O2S/c1-14-5-7-15(8-6-14)13(17)10-18-12-4-2-3-11(16)9-12/h2-4,9,16H,5-8,10H2,1H3
InChIKeyZIVLYUOAAFBNFE-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.26
Rot. Bonds3

About 2-(3-hydroxyphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone

2-(3-hydroxyphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 104590537) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID104590537
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-(3-hydroxyphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CSc2cccc(O)c2)CC1
InChIInChI=1S/C13H18N2O2S/c1-14-5-7-15(8-6-14)13(17)10-18-12-4-2-3-11(16)9-12/h2-4,9,16H,5-8,10H2,1H3
InChIKeyZIVLYUOAAFBNFE-UHFFFAOYSA-N
XLogP1.26
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-aminophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 79133789
2-(3-hydroxyphenyl)sulfanyl-1-morpholin-4-ylethanone
CID 113430046
2-[3-(1-hydroxyethyl)phenyl]sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 64664246
1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 39073681
2-(3-acetylphenyl)sulfanyl-1-(azepan-1-yl)ethanone
CID 64663107
2-(3-aminophenyl)sulfanyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 18894944
2-[3-(1-hydroxyethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone
CID 64665740
2-(3-hydroxyphenyl)sulfanyl-N-methyl-N-phenylacetamide
CID 104590375
1-[4-(3-methylphenyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 39073649
2-(4-hydroxyphenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 61031200
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23885384
2-(4-hydroxyphenyl)sulfanyl-1-morpholin-4-ylethanone
CID 54911266

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-hydroxyphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone (CID 104590537) is 2-(3-hydroxyphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-hydroxyphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-hydroxyphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CSc2cccc(O)c2)CC1.
What is the InChIKey of 2-(3-hydroxyphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is ZIVLYUOAAFBNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-14-5-7-15(8-6-14)13(17)10-18-12-4-2-3-11(16)9-12/h2-4,9,16H,5-8,10H2,1H3.
What are the key properties of 2-(3-hydroxyphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone?
2-(3-hydroxyphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 266.37 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyphenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 104590537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).