(3-fluoro-2-sulfanylphenyl)-piperazin-1-ylmethanone

C11H13FN2OS — CID 82511301

IUPAC(3-fluoro-2-sulfanylphenyl)-piperazin-1-ylmethanone
SMILESO=C(c1cccc(F)c1S)N1CCNCC1
InChIInChI=1S/C11H13FN2OS/c12-9-3-1-2-8(10(9)16)11(15)14-6-4-13-5-7-14/h1-3,13,16H,4-7H2
InChIKeyYZHUTCUUGSDDGZ-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.16
Rot. Bonds1

About (3-fluoro-2-sulfanylphenyl)-piperazin-1-ylmethanone

(3-fluoro-2-sulfanylphenyl)-piperazin-1-ylmethanone (PubChem CID 82511301) has the molecular formula C11H13FN2OS and a molecular weight of 240.30 g/mol. Its IUPAC name is (3-fluoro-2-sulfanylphenyl)-piperazin-1-ylmethanone.

Molecular Properties

Compound Name(3-fluoro-2-sulfanylphenyl)-piperazin-1-ylmethanone
PubChem CID82511301
Molecular FormulaC11H13FN2OS
Molecular Weight240.30 g/mol
Exact Mass240.07
IUPAC Name(3-fluoro-2-sulfanylphenyl)-piperazin-1-ylmethanone
SMILESO=C(c1cccc(F)c1S)N1CCNCC1
InChIInChI=1S/C11H13FN2OS/c12-9-3-1-2-8(10(9)16)11(15)14-6-4-13-5-7-14/h1-3,13,16H,4-7H2
InChIKeyYZHUTCUUGSDDGZ-UHFFFAOYSA-N
XLogP1.16
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

piperazin-1-yl-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 119401952
(5-chloro-2-fluorophenyl)-piperazin-1-ylmethanone
CID 16769233
2-(piperazine-1-carbonyl)benzoyl chloride
CID 82511837
(5-amino-2,4-difluorophenyl)-piperazin-1-ylmethanone
CID 82511462
(4-chloro-2-sulfanylphenyl)-piperazin-1-ylmethanone
CID 82512015
(2-fluoro-5-methylphenyl)-piperazin-1-ylmethanone
CID 62514775
piperazine;pyrrolidin-1-yl-(2-sulfanylphenyl)methanone
CID 158455886
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333
(2-chloro-5-sulfanylphenyl)-piperazin-1-ylmethanone
CID 107023902
[2-(hydroxymethyl)phenyl]-piperazin-1-ylmethanone
CID 82509255
N-(2,6-difluorophenyl)piperazine-1-carboxamide
CID 91552167
piperazin-1-yl-(2-propan-2-ylphenyl)methanone
CID 82510229

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-sulfanylphenyl)-piperazin-1-ylmethanone?
The IUPAC name of (3-fluoro-2-sulfanylphenyl)-piperazin-1-ylmethanone (CID 82511301) is (3-fluoro-2-sulfanylphenyl)-piperazin-1-ylmethanone.
What is the SMILES notation for (3-fluoro-2-sulfanylphenyl)-piperazin-1-ylmethanone?
The canonical SMILES for (3-fluoro-2-sulfanylphenyl)-piperazin-1-ylmethanone is O=C(c1cccc(F)c1S)N1CCNCC1.
What is the InChIKey of (3-fluoro-2-sulfanylphenyl)-piperazin-1-ylmethanone?
The InChIKey is YZHUTCUUGSDDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2OS/c12-9-3-1-2-8(10(9)16)11(15)14-6-4-13-5-7-14/h1-3,13,16H,4-7H2.
What are the key properties of (3-fluoro-2-sulfanylphenyl)-piperazin-1-ylmethanone?
(3-fluoro-2-sulfanylphenyl)-piperazin-1-ylmethanone has a molecular weight of 240.30 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-sulfanylphenyl)-piperazin-1-ylmethanone is sourced from PubChem (CID 82511301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).