(2-chloro-5-sulfanylphenyl)-piperazin-1-ylmethanone

C11H13ClN2OS — CID 107023902

IUPAC(2-chloro-5-sulfanylphenyl)-piperazin-1-ylmethanone
SMILESO=C(c1cc(S)ccc1Cl)N1CCNCC1
InChIInChI=1S/C11H13ClN2OS/c12-10-2-1-8(16)7-9(10)11(15)14-5-3-13-4-6-14/h1-2,7,13,16H,3-6H2
InChIKeyGNFAPUYZBWTDTG-UHFFFAOYSA-N
MW256.76 g/mol
LogP1.67
Rot. Bonds1

About (2-chloro-5-sulfanylphenyl)-piperazin-1-ylmethanone

(2-chloro-5-sulfanylphenyl)-piperazin-1-ylmethanone (PubChem CID 107023902) has the molecular formula C11H13ClN2OS and a molecular weight of 256.76 g/mol. Its IUPAC name is (2-chloro-5-sulfanylphenyl)-piperazin-1-ylmethanone.

Molecular Properties

Compound Name(2-chloro-5-sulfanylphenyl)-piperazin-1-ylmethanone
PubChem CID107023902
Molecular FormulaC11H13ClN2OS
Molecular Weight256.76 g/mol
Exact Mass256.04
IUPAC Name(2-chloro-5-sulfanylphenyl)-piperazin-1-ylmethanone
SMILESO=C(c1cc(S)ccc1Cl)N1CCNCC1
InChIInChI=1S/C11H13ClN2OS/c12-10-2-1-8(16)7-9(10)11(15)14-5-3-13-4-6-14/h1-2,7,13,16H,3-6H2
InChIKeyGNFAPUYZBWTDTG-UHFFFAOYSA-N
XLogP1.67
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.76
LogP ≤ 51.67
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

(2-chloro-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 107030694
(2-chloro-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 107024682
(2-chloro-5-sulfanylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 107023233
(4-chloro-2-sulfanylphenyl)-piperazin-1-ylmethanone
CID 82512015
(2-chloro-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107029313
(4-tert-butylpiperidin-1-yl)-(2-chloro-5-sulfanylphenyl)methanone
CID 107027866
(2-chloro-5-methylsulfanylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119417080
2-[1-(2-chloro-5-sulfanylbenzoyl)piperidin-4-yl]acetamide
CID 107026185
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333
(5-chloro-2-fluorophenyl)-piperazin-1-ylmethanone
CID 16769233
(2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226673
(2-chloro-5-sulfanylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 107020838

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-sulfanylphenyl)-piperazin-1-ylmethanone?
The IUPAC name of (2-chloro-5-sulfanylphenyl)-piperazin-1-ylmethanone (CID 107023902) is (2-chloro-5-sulfanylphenyl)-piperazin-1-ylmethanone.
What is the SMILES notation for (2-chloro-5-sulfanylphenyl)-piperazin-1-ylmethanone?
The canonical SMILES for (2-chloro-5-sulfanylphenyl)-piperazin-1-ylmethanone is O=C(c1cc(S)ccc1Cl)N1CCNCC1.
What is the InChIKey of (2-chloro-5-sulfanylphenyl)-piperazin-1-ylmethanone?
The InChIKey is GNFAPUYZBWTDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2OS/c12-10-2-1-8(16)7-9(10)11(15)14-5-3-13-4-6-14/h1-2,7,13,16H,3-6H2.
What are the key properties of (2-chloro-5-sulfanylphenyl)-piperazin-1-ylmethanone?
(2-chloro-5-sulfanylphenyl)-piperazin-1-ylmethanone has a molecular weight of 256.76 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-sulfanylphenyl)-piperazin-1-ylmethanone is sourced from PubChem (CID 107023902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).