1-[(4-fluoro-2-methylphenyl)sulfanylmethyl]piperazine

C12H17FN2S — CID 117033907

IUPAC1-[(4-fluoro-2-methylphenyl)sulfanylmethyl]piperazine
SMILESCc1cc(F)ccc1SCN1CCNCC1
InChIInChI=1S/C12H17FN2S/c1-10-8-11(13)2-3-12(10)16-9-15-6-4-14-5-7-15/h2-3,8,14H,4-7,9H2,1H3
InChIKeyPALVCQWHAOJEQI-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.09
Rot. Bonds3

About 1-[(4-fluoro-2-methylphenyl)sulfanylmethyl]piperazine

1-[(4-fluoro-2-methylphenyl)sulfanylmethyl]piperazine (PubChem CID 117033907) has the molecular formula C12H17FN2S and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-[(4-fluoro-2-methylphenyl)sulfanylmethyl]piperazine.

Molecular Properties

Compound Name1-[(4-fluoro-2-methylphenyl)sulfanylmethyl]piperazine
PubChem CID117033907
Molecular FormulaC12H17FN2S
Molecular Weight240.35 g/mol
Exact Mass240.11
IUPAC Name1-[(4-fluoro-2-methylphenyl)sulfanylmethyl]piperazine
SMILESCc1cc(F)ccc1SCN1CCNCC1
InChIInChI=1S/C12H17FN2S/c1-10-8-11(13)2-3-12(10)16-9-15-6-4-14-5-7-15/h2-3,8,14H,4-7,9H2,1H3
InChIKeyPALVCQWHAOJEQI-UHFFFAOYSA-N
XLogP2.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluoro-2-methylphenyl)sulfanylmethanamine
CID 117032403
1-(5-fluoro-2-methylphenyl)sulfanylpiperazine
CID 143592244
1-[(5-fluoro-2-methylphenyl)methyl]piperazine
CID 22975139
ethane;1-[(5-fluoro-2-methylphenyl)methyl]piperazine
CID 142195714
1-[2-(5-fluoro-2-methylphenyl)propyl]piperazine
CID 82510778
3-methyl-4-(4-piperazin-1-ylbutylsulfanyl)phenol
CID 14241699
3-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-1-methylpiperazine
CID 117034403
1-(4-amino-2-methylphenyl)sulfanyl-3-piperazin-1-ylpropan-2-ol
CID 65449469
1-[(2,5-dimethoxyphenyl)sulfanylmethyl]piperazine
CID 117033913
1-[3-(5-fluoro-2-methylphenyl)prop-2-ynyl]piperazine
CID 60799773
4-fluoro-2-methyl-1-methylsulfanylbenzene
CID 53414601
1-[(1S)-1-(4-fluoro-2-methylphenyl)-3-methylbut-3-enyl]piperazine
CID 171275277

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-2-methylphenyl)sulfanylmethyl]piperazine?
The IUPAC name of 1-[(4-fluoro-2-methylphenyl)sulfanylmethyl]piperazine (CID 117033907) is 1-[(4-fluoro-2-methylphenyl)sulfanylmethyl]piperazine.
What is the SMILES notation for 1-[(4-fluoro-2-methylphenyl)sulfanylmethyl]piperazine?
The canonical SMILES for 1-[(4-fluoro-2-methylphenyl)sulfanylmethyl]piperazine is Cc1cc(F)ccc1SCN1CCNCC1.
What is the InChIKey of 1-[(4-fluoro-2-methylphenyl)sulfanylmethyl]piperazine?
The InChIKey is PALVCQWHAOJEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2S/c1-10-8-11(13)2-3-12(10)16-9-15-6-4-14-5-7-15/h2-3,8,14H,4-7,9H2,1H3.
What are the key properties of 1-[(4-fluoro-2-methylphenyl)sulfanylmethyl]piperazine?
1-[(4-fluoro-2-methylphenyl)sulfanylmethyl]piperazine has a molecular weight of 240.35 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-2-methylphenyl)sulfanylmethyl]piperazine is sourced from PubChem (CID 117033907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).