2-butylsulfanyl-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride

C17H26ClFN2OS — CID 120735966

IUPAC2-butylsulfanyl-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
SMILESCCCCSC(C)C(=O)N1CCNCC1c1cccc(F)c1.Cl
InChIInChI=1S/C17H25FN2OS.ClH/c1-3-4-10-22-13(2)17(21)20-9-8-19-12-16(20)14-6-5-7-15(18)11-14;/h5-7,11,13,16,19H,3-4,8-10,12H2,1-2H3;1H
InChIKeyIOQQNHYVVPRGOH-UHFFFAOYSA-N
MW360.93 g/mol
LogP3.64
Rot. Bonds6

About 2-butylsulfanyl-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride

2-butylsulfanyl-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride (PubChem CID 120735966) has the molecular formula C17H26ClFN2OS and a molecular weight of 360.93 g/mol. Its IUPAC name is 2-butylsulfanyl-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-butylsulfanyl-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
PubChem CID120735966
Molecular FormulaC17H26ClFN2OS
Molecular Weight360.93 g/mol
Exact Mass360.14
IUPAC Name2-butylsulfanyl-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
SMILESCCCCSC(C)C(=O)N1CCNCC1c1cccc(F)c1.Cl
InChIInChI=1S/C17H25FN2OS.ClH/c1-3-4-10-22-13(2)17(21)20-9-8-19-12-16(20)14-6-5-7-15(18)11-14;/h5-7,11,13,16,19H,3-4,8-10,12H2,1-2H3;1H
InChIKeyIOQQNHYVVPRGOH-UHFFFAOYSA-N
XLogP3.64
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.93
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluorophenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120735900
N-[1-[2-(3-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 120737082
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)propan-1-one;hydrochloride
CID 120737193
3-ethyl-1-[2-(3-fluorophenyl)piperazin-1-yl]pentan-1-one
CID 120736504
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-morpholin-4-ylpropan-1-one
CID 120736144
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 120737414
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(4-methylphenoxy)propan-1-one;hydrochloride
CID 120737787
N,N-diethyl-2-[2-(3-fluorophenyl)piperazin-1-yl]-2-oxoethanesulfonamide;hydrochloride
CID 120737225
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 120737134
2-ethylsulfonyl-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120736236
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylpropan-1-one;dihydrochloride
CID 120735492
1-[2-(3-fluorophenyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one
CID 120737290

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 2-butylsulfanyl-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride (CID 120735966) is 2-butylsulfanyl-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 2-butylsulfanyl-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 2-butylsulfanyl-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride is CCCCSC(C)C(=O)N1CCNCC1c1cccc(F)c1.Cl.
What is the InChIKey of 2-butylsulfanyl-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride?
The InChIKey is IOQQNHYVVPRGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2OS.ClH/c1-3-4-10-22-13(2)17(21)20-9-8-19-12-16(20)14-6-5-7-15(18)11-14;/h5-7,11,13,16,19H,3-4,8-10,12H2,1-2H3;1H.
What are the key properties of 2-butylsulfanyl-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride?
2-butylsulfanyl-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride has a molecular weight of 360.93 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 120735966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).