1-(4-methylsulfanylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone

C14H20N2O3S2 — CID 62993989

IUPAC1-(4-methylsulfanylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCSc1ccc(C(=O)CN2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C14H20N2O3S2/c1-20-13-5-3-12(4-6-13)14(17)11-15-7-9-16(10-8-15)21(2,18)19/h3-6H,7-11H2,1-2H3
InChIKeyDYCSECBGSPOJJD-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.17
Rot. Bonds5

About 1-(4-methylsulfanylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone

1-(4-methylsulfanylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 62993989) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID62993989
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name1-(4-methylsulfanylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCSc1ccc(C(=O)CN2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C14H20N2O3S2/c1-20-13-5-3-12(4-6-13)14(17)11-15-7-9-16(10-8-15)21(2,18)19/h3-6H,7-11H2,1-2H3
InChIKeyDYCSECBGSPOJJD-UHFFFAOYSA-N
XLogP1.17
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 43227541
2-(1,3-dihydroisoindol-2-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 62206768
2-(3-ethyl-4-methylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 63633578
1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 15997423
2-(4-ethylpiperazin-1-yl)-1-(4-ethylsulfanylphenyl)ethanone
CID 93193093
1-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 63002754
1-(4-bromophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 63002569
2-(3-methoxy-3-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 107393652
2-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 62974882
1-(4-fluorophenyl)-2-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]ethanone
CID 110356968
2-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]acetamide
CID 78833524
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(4-methylsulfanylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 62993989) is 1-(4-methylsulfanylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone is CSc1ccc(C(=O)CN2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is DYCSECBGSPOJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-20-13-5-3-12(4-6-13)14(17)11-15-7-9-16(10-8-15)21(2,18)19/h3-6H,7-11H2,1-2H3.
What are the key properties of 1-(4-methylsulfanylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone?
1-(4-methylsulfanylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 328.46 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 62993989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).