1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]propan-2-ol

C22H30N2OS — CID 90389625

IUPAC1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]propan-2-ol
SMILESCC(O)CN1CCN(CCSC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H30N2OS/c1-19(25)18-24-14-12-23(13-15-24)16-17-26-22(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,19,22,25H,12-18H2,1H3
InChIKeyYJTZEIXDWJALDU-UHFFFAOYSA-N
MW370.56 g/mol
LogP3.51
Rot. Bonds8

About 1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]propan-2-ol

1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]propan-2-ol (PubChem CID 90389625) has the molecular formula C22H30N2OS and a molecular weight of 370.56 g/mol. Its IUPAC name is 1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]propan-2-ol
PubChem CID90389625
Molecular FormulaC22H30N2OS
Molecular Weight370.56 g/mol
Exact Mass370.21
IUPAC Name1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]propan-2-ol
SMILESCC(O)CN1CCN(CCSC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H30N2OS/c1-19(25)18-24-14-12-23(13-15-24)16-17-26-22(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,19,22,25H,12-18H2,1H3
InChIKeyYJTZEIXDWJALDU-UHFFFAOYSA-N
XLogP3.51
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]propan-2-ol (CID 90389625) is 1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]propan-2-ol is CC(O)CN1CCN(CCSC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]propan-2-ol?
The InChIKey is YJTZEIXDWJALDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2OS/c1-19(25)18-24-14-12-23(13-15-24)16-17-26-22(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,19,22,25H,12-18H2,1H3.
What are the key properties of 1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]propan-2-ol?
1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]propan-2-ol has a molecular weight of 370.56 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-benzhydrylsulfanylethyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 90389625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).