4-(4-chlorophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one;hydrochloride

C14H20Cl2N2OS — CID 119400537

IUPAC4-(4-chlorophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one;hydrochloride
SMILESCl.O=C(CCCSc1ccc(Cl)cc1)N1CCNCC1
InChIInChI=1S/C14H19ClN2OS.ClH/c15-12-3-5-13(6-4-12)19-11-1-2-14(18)17-9-7-16-8-10-17;/h3-6,16H,1-2,7-11H2;1H
InChIKeyCNEBIWABTRCTMY-UHFFFAOYSA-N
MW335.30 g/mol
LogP3.07
Rot. Bonds5

About 4-(4-chlorophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one;hydrochloride

4-(4-chlorophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one;hydrochloride (PubChem CID 119400537) has the molecular formula C14H20Cl2N2OS and a molecular weight of 335.30 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one;hydrochloride
PubChem CID119400537
Molecular FormulaC14H20Cl2N2OS
Molecular Weight335.30 g/mol
Exact Mass334.07
IUPAC Name4-(4-chlorophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one;hydrochloride
SMILESCl.O=C(CCCSc1ccc(Cl)cc1)N1CCNCC1
InChIInChI=1S/C14H19ClN2OS.ClH/c15-12-3-5-13(6-4-12)19-11-1-2-14(18)17-9-7-16-8-10-17;/h3-6,16H,1-2,7-11H2;1H
InChIKeyCNEBIWABTRCTMY-UHFFFAOYSA-N
XLogP3.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylbutan-1-one
CID 60629339
4-(4-bromophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one
CID 119401413
4-(4-chlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119560247
4-(4-chlorophenyl)sulfanyl-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119644684
4-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one
CID 112762882
1-piperazin-1-yl-4-(4-propylsulfanylphenyl)butan-1-one
CID 83935718
4-(4-chlorophenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one
CID 114680023
4-(4-chlorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119488253
1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119402634
N-[1-[4-(4-chlorophenyl)sulfanylbutanoyl]piperidin-4-yl]benzamide
CID 24575407
4-(4-chlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119538900
3-(4-chlorophenyl)sulfanyl-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]propan-1-one
CID 79410640

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one;hydrochloride?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one;hydrochloride (CID 119400537) is 4-(4-chlorophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one;hydrochloride.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one;hydrochloride?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one;hydrochloride is Cl.O=C(CCCSc1ccc(Cl)cc1)N1CCNCC1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one;hydrochloride?
The InChIKey is CNEBIWABTRCTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2OS.ClH/c15-12-3-5-13(6-4-12)19-11-1-2-14(18)17-9-7-16-8-10-17;/h3-6,16H,1-2,7-11H2;1H.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one;hydrochloride?
4-(4-chlorophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one;hydrochloride has a molecular weight of 335.30 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one;hydrochloride is sourced from PubChem (CID 119400537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).