3-(3-hydroxy-2-methylpropyl)sulfanyl-1-piperazin-1-ylpropan-1-one

C11H22N2O2S — CID 66102738

IUPAC3-(3-hydroxy-2-methylpropyl)sulfanyl-1-piperazin-1-ylpropan-1-one
SMILESCC(CO)CSCCC(=O)N1CCNCC1
InChIInChI=1S/C11H22N2O2S/c1-10(8-14)9-16-7-2-11(15)13-5-3-12-4-6-13/h10,12,14H,2-9H2,1H3
InChIKeyGNECYDSHVWCQRA-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.17
Rot. Bonds6

About 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-piperazin-1-ylpropan-1-one

3-(3-hydroxy-2-methylpropyl)sulfanyl-1-piperazin-1-ylpropan-1-one (PubChem CID 66102738) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(3-hydroxy-2-methylpropyl)sulfanyl-1-piperazin-1-ylpropan-1-one
PubChem CID66102738
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name3-(3-hydroxy-2-methylpropyl)sulfanyl-1-piperazin-1-ylpropan-1-one
SMILESCC(CO)CSCCC(=O)N1CCNCC1
InChIInChI=1S/C11H22N2O2S/c1-10(8-14)9-16-7-2-11(15)13-5-3-12-4-6-13/h10,12,14H,2-9H2,1H3
InChIKeyGNECYDSHVWCQRA-UHFFFAOYSA-N
XLogP0.17
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-piperazin-1-yl-3-propan-2-ylsulfanylpropan-1-one
CID 62544723
1-(azetidin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone
CID 66105998
4-methyl-1-piperazin-1-ylpentan-1-one
CID 20596588
1,10-di(piperazin-1-yl)decane-1,10-dione
CID 19981244
ethane;4-methyl-1-piperazin-1-ylpentan-1-one
CID 143763421
3-hydroxy-1-piperazin-1-ylbutan-1-one
CID 10583332
4-amino-3-methyl-1-piperazin-1-ylbutan-1-one
CID 81072124
1-piperazin-1-ylbutan-1-one;hydrochloride
CID 67460380
1-piperazin-1-yl-3-(pyridin-2-ylmethylsulfanyl)propan-1-one
CID 119403304
1-piperazin-1-ylpentadecan-1-one
CID 126705881
2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)propanamide
CID 28709201
3-(2-methylphenyl)sulfanyl-1-piperazin-1-ylpropan-1-one
CID 39282675

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-piperazin-1-ylpropan-1-one (CID 66102738) is 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-piperazin-1-ylpropan-1-one is CC(CO)CSCCC(=O)N1CCNCC1.
What is the InChIKey of 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-piperazin-1-ylpropan-1-one?
The InChIKey is GNECYDSHVWCQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-10(8-14)9-16-7-2-11(15)13-5-3-12-4-6-13/h10,12,14H,2-9H2,1H3.
What are the key properties of 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-piperazin-1-ylpropan-1-one?
3-(3-hydroxy-2-methylpropyl)sulfanyl-1-piperazin-1-ylpropan-1-one has a molecular weight of 246.38 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 66102738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).