1-(4-fluorocyclohexa-1,3-dien-1-yl)-4-sulfanylpiperazine

C10H15FN2S — CID 123854731

IUPAC1-(4-fluorocyclohexa-1,3-dien-1-yl)-4-sulfanylpiperazine
SMILESFC1=CC=C(N2CCN(S)CC2)CC1
InChIInChI=1S/C10H15FN2S/c11-9-1-3-10(4-2-9)12-5-7-13(14)8-6-12/h1,3,14H,2,4-8H2
InChIKeyJUTSKCGWSMOOKH-UHFFFAOYSA-N
MW214.31 g/mol
LogP1.98
Rot. Bonds1

About 1-(4-fluorocyclohexa-1,3-dien-1-yl)-4-sulfanylpiperazine

1-(4-fluorocyclohexa-1,3-dien-1-yl)-4-sulfanylpiperazine (PubChem CID 123854731) has the molecular formula C10H15FN2S and a molecular weight of 214.31 g/mol. Its IUPAC name is 1-(4-fluorocyclohexa-1,3-dien-1-yl)-4-sulfanylpiperazine.

Molecular Properties

Compound Name1-(4-fluorocyclohexa-1,3-dien-1-yl)-4-sulfanylpiperazine
PubChem CID123854731
Molecular FormulaC10H15FN2S
Molecular Weight214.31 g/mol
Exact Mass214.09
IUPAC Name1-(4-fluorocyclohexa-1,3-dien-1-yl)-4-sulfanylpiperazine
SMILESFC1=CC=C(N2CCN(S)CC2)CC1
InChIInChI=1S/C10H15FN2S/c11-9-1-3-10(4-2-9)12-5-7-13(14)8-6-12/h1,3,14H,2,4-8H2
InChIKeyJUTSKCGWSMOOKH-UHFFFAOYSA-N
XLogP1.98
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,2-dimethylpiperazine
CID 90268007
1-(3,5-Difluorocyclohexa-1,3-dien-1-yl)piperazine
CID 91293090
1-(2-Fluorocyclohexa-1,3-dien-1-yl)-4-methylpiperazine
CID 141158726
1-(4-Fluorocyclohexa-1,3-dien-1-yl)-4-pentylpiperazine
CID 142182809
4-(4-Fluorocyclohexa-1,3-dien-1-yl)-1,2,2-trimethylpiperazine
CID 144662376
(2R)-4-(4-fluorocyclohexa-1,3-dien-1-yl)-1,2-dimethylpiperazine
CID 144662385
1-(4-Fluorocyclohexa-1,3-dien-1-yl)-2,4-dimethylpiperazine
CID 144662412
1-(6-Fluoro-4-methylcyclohexa-1,3-dien-1-yl)-4-methylpiperazine
CID 163511248
1-(4,6-Difluorocyclohexa-1,3-dien-1-yl)-4-methylpiperazine
CID 164030933
1-Cyclohexa-1,5-dien-1-yl-4-(2-fluoroethyl)piperazine
CID 175756672
1-(Cyclohexa-1,3-dien-1-yl)-4-methylpiperazine
CID 15665733
1-Cyclohexa-1,3-dien-1-yl-4-ethylpiperazine
CID 68343987

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorocyclohexa-1,3-dien-1-yl)-4-sulfanylpiperazine?
The IUPAC name of 1-(4-fluorocyclohexa-1,3-dien-1-yl)-4-sulfanylpiperazine (CID 123854731) is 1-(4-fluorocyclohexa-1,3-dien-1-yl)-4-sulfanylpiperazine.
What is the SMILES notation for 1-(4-fluorocyclohexa-1,3-dien-1-yl)-4-sulfanylpiperazine?
The canonical SMILES for 1-(4-fluorocyclohexa-1,3-dien-1-yl)-4-sulfanylpiperazine is FC1=CC=C(N2CCN(S)CC2)CC1.
What is the InChIKey of 1-(4-fluorocyclohexa-1,3-dien-1-yl)-4-sulfanylpiperazine?
The InChIKey is JUTSKCGWSMOOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2S/c11-9-1-3-10(4-2-9)12-5-7-13(14)8-6-12/h1,3,14H,2,4-8H2.
What are the key properties of 1-(4-fluorocyclohexa-1,3-dien-1-yl)-4-sulfanylpiperazine?
1-(4-fluorocyclohexa-1,3-dien-1-yl)-4-sulfanylpiperazine has a molecular weight of 214.31 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorocyclohexa-1,3-dien-1-yl)-4-sulfanylpiperazine is sourced from PubChem (CID 123854731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).