1-[1-(4-fluoro-3-methylphenyl)sulfanylpropan-2-yl]piperazine

C14H21FN2S — CID 117035727

IUPAC1-[1-(4-fluoro-3-methylphenyl)sulfanylpropan-2-yl]piperazine
SMILESCc1cc(SCC(C)N2CCNCC2)ccc1F
InChIInChI=1S/C14H21FN2S/c1-11-9-13(3-4-14(11)15)18-10-12(2)17-7-5-16-6-8-17/h3-4,9,12,16H,5-8,10H2,1-2H3
InChIKeyXOOXZZHOYHDBKF-UHFFFAOYSA-N
MW268.40 g/mol
LogP2.52
Rot. Bonds4

About 1-[1-(4-fluoro-3-methylphenyl)sulfanylpropan-2-yl]piperazine

1-[1-(4-fluoro-3-methylphenyl)sulfanylpropan-2-yl]piperazine (PubChem CID 117035727) has the molecular formula C14H21FN2S and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-[1-(4-fluoro-3-methylphenyl)sulfanylpropan-2-yl]piperazine.

Molecular Properties

Compound Name1-[1-(4-fluoro-3-methylphenyl)sulfanylpropan-2-yl]piperazine
PubChem CID117035727
Molecular FormulaC14H21FN2S
Molecular Weight268.40 g/mol
Exact Mass268.14
IUPAC Name1-[1-(4-fluoro-3-methylphenyl)sulfanylpropan-2-yl]piperazine
SMILESCc1cc(SCC(C)N2CCNCC2)ccc1F
InChIInChI=1S/C14H21FN2S/c1-11-9-13(3-4-14(11)15)18-10-12(2)17-7-5-16-6-8-17/h3-4,9,12,16H,5-8,10H2,1-2H3
InChIKeyXOOXZZHOYHDBKF-UHFFFAOYSA-N
XLogP2.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-fluoro-3-methylphenyl)sulfanylpropyl]piperazine
CID 117035708
1-[(1R)-1-(4-fluoro-3-methylphenyl)-4-methylpentyl]piperazine
CID 171310881
2-(4-fluoro-3-methylphenyl)-2-piperazin-1-ylethanol
CID 62119944
1-[(1R)-3-fluoro-1-(4-fluoro-3-methylphenyl)propyl]piperazine
CID 171169540
1-[(1R)-1-(4-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304499
2-(4-fluoro-3-methylphenyl)-N,N-dimethyl-2-piperazin-1-ylethanamine
CID 82304187
1-[1-(4-fluoro-3-methylphenyl)-3-methylbutan-2-yl]piperazine
CID 82486399
1-[2-(4-fluoro-3-methylphenyl)propyl]piperazine
CID 82291713
1-(4-fluoro-3-methylphenyl)-N-methyl-2-piperazin-1-ylpropan-1-amine
CID 116960976
1-[(R)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]piperazine
CID 28799243
(4R)-4-(4-fluoro-3-methylphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171173568
1-[(S)-(4-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride
CID 171175913

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluoro-3-methylphenyl)sulfanylpropan-2-yl]piperazine?
The IUPAC name of 1-[1-(4-fluoro-3-methylphenyl)sulfanylpropan-2-yl]piperazine (CID 117035727) is 1-[1-(4-fluoro-3-methylphenyl)sulfanylpropan-2-yl]piperazine.
What is the SMILES notation for 1-[1-(4-fluoro-3-methylphenyl)sulfanylpropan-2-yl]piperazine?
The canonical SMILES for 1-[1-(4-fluoro-3-methylphenyl)sulfanylpropan-2-yl]piperazine is Cc1cc(SCC(C)N2CCNCC2)ccc1F.
What is the InChIKey of 1-[1-(4-fluoro-3-methylphenyl)sulfanylpropan-2-yl]piperazine?
The InChIKey is XOOXZZHOYHDBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2S/c1-11-9-13(3-4-14(11)15)18-10-12(2)17-7-5-16-6-8-17/h3-4,9,12,16H,5-8,10H2,1-2H3.
What are the key properties of 1-[1-(4-fluoro-3-methylphenyl)sulfanylpropan-2-yl]piperazine?
1-[1-(4-fluoro-3-methylphenyl)sulfanylpropan-2-yl]piperazine has a molecular weight of 268.40 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluoro-3-methylphenyl)sulfanylpropan-2-yl]piperazine is sourced from PubChem (CID 117035727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).