1-(4-methylpiperazin-2-yl)-4-(sulfanylmethoxy)butan-2-one

C10H20N2O2S — CID 20647923

IUPAC1-(4-methylpiperazin-2-yl)-4-(sulfanylmethoxy)butan-2-one
SMILESCN1CCNC(CC(=O)CCOCS)C1
InChIInChI=1S/C10H20N2O2S/c1-12-4-3-11-9(7-12)6-10(13)2-5-14-8-15/h9,11,15H,2-8H2,1H3
InChIKeyYOTWMGJSNPLGLL-UHFFFAOYSA-N
MW232.35 g/mol
LogP0.14
Rot. Bonds6

About 1-(4-methylpiperazin-2-yl)-4-(sulfanylmethoxy)butan-2-one

1-(4-methylpiperazin-2-yl)-4-(sulfanylmethoxy)butan-2-one (PubChem CID 20647923) has the molecular formula C10H20N2O2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 1-(4-methylpiperazin-2-yl)-4-(sulfanylmethoxy)butan-2-one.

Molecular Properties

Compound Name1-(4-methylpiperazin-2-yl)-4-(sulfanylmethoxy)butan-2-one
PubChem CID20647923
Molecular FormulaC10H20N2O2S
Molecular Weight232.35 g/mol
Exact Mass232.12
IUPAC Name1-(4-methylpiperazin-2-yl)-4-(sulfanylmethoxy)butan-2-one
SMILESCN1CCNC(CC(=O)CCOCS)C1
InChIInChI=1S/C10H20N2O2S/c1-12-4-3-11-9(7-12)6-10(13)2-5-14-8-15/h9,11,15H,2-8H2,1H3
InChIKeyYOTWMGJSNPLGLL-UHFFFAOYSA-N
XLogP0.14
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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2-(4-methylpiperazin-2-yl)-1-phenylethanone
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N-(3,3-dimethylbutyl)-2-(4-methylpiperazin-2-yl)acetamide
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2-(4-methylpiperazin-2-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 116920016
methyl-[(4-methylpiperazin-2-yl)methyl]carbamic acid
CID 130404511
(3R)-3-(fluoromethyl)-1-methylpiperazine
CID 67523011
3-ethyl-1-methylpiperazine;hydrochloride
CID 138111979
N-(cyclohexylmethyl)-N-methyl-2-(4-methylpiperazin-2-yl)acetamide
CID 115178322
N-(2-cyclohexylethyl)-2-(4-methylpiperazin-2-yl)acetamide
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tert-butyl N-[2-(4-methylpiperazin-2-yl)ethyl]carbamate
CID 82386141

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-2-yl)-4-(sulfanylmethoxy)butan-2-one?
The IUPAC name of 1-(4-methylpiperazin-2-yl)-4-(sulfanylmethoxy)butan-2-one (CID 20647923) is 1-(4-methylpiperazin-2-yl)-4-(sulfanylmethoxy)butan-2-one.
What is the SMILES notation for 1-(4-methylpiperazin-2-yl)-4-(sulfanylmethoxy)butan-2-one?
The canonical SMILES for 1-(4-methylpiperazin-2-yl)-4-(sulfanylmethoxy)butan-2-one is CN1CCNC(CC(=O)CCOCS)C1.
What is the InChIKey of 1-(4-methylpiperazin-2-yl)-4-(sulfanylmethoxy)butan-2-one?
The InChIKey is YOTWMGJSNPLGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2S/c1-12-4-3-11-9(7-12)6-10(13)2-5-14-8-15/h9,11,15H,2-8H2,1H3.
What are the key properties of 1-(4-methylpiperazin-2-yl)-4-(sulfanylmethoxy)butan-2-one?
1-(4-methylpiperazin-2-yl)-4-(sulfanylmethoxy)butan-2-one has a molecular weight of 232.35 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-2-yl)-4-(sulfanylmethoxy)butan-2-one is sourced from PubChem (CID 20647923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).