1-[4-[2-[bis(3-chlorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol

C22H28Cl2N2OS — CID 134147133

IUPAC1-[4-[2-[bis(3-chlorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol
SMILESCC(O)CN1CCN(CCSC(c2cccc(Cl)c2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H28Cl2N2OS/c1-17(27)16-26-10-8-25(9-11-26)12-13-28-22(18-4-2-6-20(23)14-18)19-5-3-7-21(24)15-19/h2-7,14-15,17,22,27H,8-13,16H2,1H3
InChIKeyKQOYJPPZVJXGGF-UHFFFAOYSA-N
MW439.45 g/mol
LogP4.81
Rot. Bonds8

About 1-[4-[2-[bis(3-chlorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol

1-[4-[2-[bis(3-chlorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol (PubChem CID 134147133) has the molecular formula C22H28Cl2N2OS and a molecular weight of 439.45 g/mol. Its IUPAC name is 1-[4-[2-[bis(3-chlorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[bis(3-chlorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol
PubChem CID134147133
Molecular FormulaC22H28Cl2N2OS
Molecular Weight439.45 g/mol
Exact Mass438.13
IUPAC Name1-[4-[2-[bis(3-chlorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol
SMILESCC(O)CN1CCN(CCSC(c2cccc(Cl)c2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H28Cl2N2OS/c1-17(27)16-26-10-8-25(9-11-26)12-13-28-22(18-4-2-6-20(23)14-18)19-5-3-7-21(24)15-19/h2-7,14-15,17,22,27H,8-13,16H2,1H3
InChIKeyKQOYJPPZVJXGGF-UHFFFAOYSA-N
XLogP4.81
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-[bis(3-chlorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol with MolForge

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Related Compounds

Zuclopenthixol
CID 5311507
Clopenthixol
CID 12454
Zuclopenthixol Hydrochloride
CID 6433208
trans-Clopenthixol
CID 5372683
1-(4-(2-(Benzhydrylthio)ethyl)piperazin-1-yl)propan-2-ol
CID 90389625
1-Piperazineethanol, 4-((3Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)propyl)-, hydrochloride (1:2)
CID 25102584
1-(4-(2-((Bis(4-fluorophenyl)methyl)thio)ethyl)piperazin-1-yl)propan-2-ol
CID 90389439
1-(4-(2-(Benzhydrylsulfinyl)ethyl)piperazin-1-yl)propan-2-ol
CID 90389475
Clopenthixol dihydrochloride, trans
CID 6446379
1-[4-[2-[Bis(3-chlorophenyl)methylsulfinyl]ethyl]piperazin-1-yl]propan-2-ol
CID 134133641
2-[Bis(3-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone
CID 134155396
(2S)-1-[4-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol
CID 156013473

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[bis(3-chlorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[4-[2-[bis(3-chlorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol (CID 134147133) is 1-[4-[2-[bis(3-chlorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-[2-[bis(3-chlorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-[2-[bis(3-chlorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol is CC(O)CN1CCN(CCSC(c2cccc(Cl)c2)c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-[2-[bis(3-chlorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol?
The InChIKey is KQOYJPPZVJXGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N2OS/c1-17(27)16-26-10-8-25(9-11-26)12-13-28-22(18-4-2-6-20(23)14-18)19-5-3-7-21(24)15-19/h2-7,14-15,17,22,27H,8-13,16H2,1H3.
What are the key properties of 1-[4-[2-[bis(3-chlorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol?
1-[4-[2-[bis(3-chlorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol has a molecular weight of 439.45 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[bis(3-chlorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 134147133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).