2-tert-butylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone

C17H26N2OS — CID 112766349

IUPAC2-tert-butylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1ccccc1N1CCN(C(=O)CSC(C)(C)C)CC1
InChIInChI=1S/C17H26N2OS/c1-14-7-5-6-8-15(14)18-9-11-19(12-10-18)16(20)13-21-17(2,3)4/h5-8H,9-13H2,1-4H3
InChIKeyQVYPPFSGAVXSRI-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.18
Rot. Bonds3

About 2-tert-butylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone

2-tert-butylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 112766349) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-tert-butylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
PubChem CID112766349
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Name2-tert-butylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1ccccc1N1CCN(C(=O)CSC(C)(C)C)CC1
InChIInChI=1S/C17H26N2OS/c1-14-7-5-6-8-15(14)18-9-11-19(12-10-18)16(20)13-21-17(2,3)4/h5-8H,9-13H2,1-4H3
InChIKeyQVYPPFSGAVXSRI-UHFFFAOYSA-N
XLogP3.18
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9152988
2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 4741212
1-[4-(2-methylphenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 112766306
5-methyl-1-[4-(2-methylphenyl)piperazin-1-yl]hexane-1,4-dione
CID 121449060
1-[4-(2-methylphenyl)piperazin-1-yl]-2-propan-2-yloxyethanone
CID 115593324
2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]acetic acid
CID 60662805
1-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 14615409
3-(aminomethyl)-1-[4-(2-methylphenyl)piperazin-1-yl]pentan-1-one
CID 81084358
2-methyl-1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 112766333
3-(ethylamino)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 62834057
3-(4-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 112803742
1-cyclopropyl-4-[4-(2-methylphenyl)piperazin-1-yl]butane-1,4-dione
CID 121449078

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-tert-butylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone (CID 112766349) is 2-tert-butylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-tert-butylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-tert-butylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone is Cc1ccccc1N1CCN(C(=O)CSC(C)(C)C)CC1.
What is the InChIKey of 2-tert-butylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone?
The InChIKey is QVYPPFSGAVXSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-14-7-5-6-8-15(14)18-9-11-19(12-10-18)16(20)13-21-17(2,3)4/h5-8H,9-13H2,1-4H3.
What are the key properties of 2-tert-butylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone?
2-tert-butylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 306.47 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 112766349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).