3-methyl-1-[4-(3-sulfanylpropyl)piperazin-1-yl]butan-1-one

C12H24N2OS — CID 115267934

IUPAC3-methyl-1-[4-(3-sulfanylpropyl)piperazin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCN(CCCS)CC1
InChIInChI=1S/C12H24N2OS/c1-11(2)10-12(15)14-7-5-13(6-8-14)4-3-9-16/h11,16H,3-10H2,1-2H3
InChIKeyUQYLFTHXXIHGMT-UHFFFAOYSA-N
MW244.40 g/mol
LogP1.50
Rot. Bonds5

About 3-methyl-1-[4-(3-sulfanylpropyl)piperazin-1-yl]butan-1-one

3-methyl-1-[4-(3-sulfanylpropyl)piperazin-1-yl]butan-1-one (PubChem CID 115267934) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is 3-methyl-1-[4-(3-sulfanylpropyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(3-sulfanylpropyl)piperazin-1-yl]butan-1-one
PubChem CID115267934
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name3-methyl-1-[4-(3-sulfanylpropyl)piperazin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCN(CCCS)CC1
InChIInChI=1S/C12H24N2OS/c1-11(2)10-12(15)14-7-5-13(6-8-14)4-3-9-16/h11,16H,3-10H2,1-2H3
InChIKeyUQYLFTHXXIHGMT-UHFFFAOYSA-N
XLogP1.50
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-8-[4-(3-methylbutanoyl)piperazin-1-yl]octan-4-one
CID 159943542
1-[4-(4-aminobutyl)piperazin-1-yl]-3-methylbutan-1-one
CID 43251848
2-methyl-N-[3-[4-(3-methylbutanoyl)piperazin-1-yl]propyl]propanamide
CID 129177596
ethane;3-methyl-1-[4-[(4-methylpiperazin-1-yl)methyl]piperazin-1-yl]butan-1-one
CID 178000239
3-methyl-1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperazin-1-yl]butan-1-one
CID 178000232
5-methyl-1-[4-(4-methylpentyl)piperazin-1-yl]hexan-1-one
CID 171725805
1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110708612
6-methyl-1-(4-methylpiperazin-1-yl)heptan-4-one
CID 159995682
3-[4-(4-methylpentyl)piperazin-1-yl]-3-oxopropanal
CID 168749205
1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-methylbutan-1-one
CID 113074770
1-(4-butylpiperazin-1-yl)-3,3-diphenylpropan-1-one
CID 20795205
ethane;1-[4-(5-methylhexyl)piperazin-1-yl]ethanone
CID 169214701

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(3-sulfanylpropyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-(3-sulfanylpropyl)piperazin-1-yl]butan-1-one (CID 115267934) is 3-methyl-1-[4-(3-sulfanylpropyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-(3-sulfanylpropyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-(3-sulfanylpropyl)piperazin-1-yl]butan-1-one is CC(C)CC(=O)N1CCN(CCCS)CC1.
What is the InChIKey of 3-methyl-1-[4-(3-sulfanylpropyl)piperazin-1-yl]butan-1-one?
The InChIKey is UQYLFTHXXIHGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-11(2)10-12(15)14-7-5-13(6-8-14)4-3-9-16/h11,16H,3-10H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(3-sulfanylpropyl)piperazin-1-yl]butan-1-one?
3-methyl-1-[4-(3-sulfanylpropyl)piperazin-1-yl]butan-1-one has a molecular weight of 244.40 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(3-sulfanylpropyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 115267934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).