1-benzylsulfanyl-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol

C30H36F2N2OS — CID 3072722

IUPAC1-benzylsulfanyl-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol
SMILESOC(CSCc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H36F2N2OS/c31-27-12-8-25(9-13-27)30(26-10-14-28(32)15-11-26)7-4-16-33-17-19-34(20-18-33)21-29(35)23-36-22-24-5-2-1-3-6-24/h1-3,5-6,8-15,29-30,35H,4,7,16-23H2
InChIKeySVRLSZPXGSBDMH-UHFFFAOYSA-N
MW510.69 g/mol
LogP5.79
Rot. Bonds12

About 1-benzylsulfanyl-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol

1-benzylsulfanyl-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol (PubChem CID 3072722) has the molecular formula C30H36F2N2OS and a molecular weight of 510.69 g/mol. Its IUPAC name is 1-benzylsulfanyl-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-benzylsulfanyl-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol
PubChem CID3072722
Molecular FormulaC30H36F2N2OS
Molecular Weight510.69 g/mol
Exact Mass510.25
IUPAC Name1-benzylsulfanyl-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol
SMILESOC(CSCc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H36F2N2OS/c31-27-12-8-25(9-13-27)30(26-10-14-28(32)15-11-26)7-4-16-33-17-19-34(20-18-33)21-29(35)23-36-22-24-5-2-1-3-6-24/h1-3,5-6,8-15,29-30,35H,4,7,16-23H2
InChIKeySVRLSZPXGSBDMH-UHFFFAOYSA-N
XLogP5.79
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.69
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-benzylsulfanyl-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol (CID 3072722) is 1-benzylsulfanyl-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-benzylsulfanyl-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-benzylsulfanyl-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol is OC(CSCc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-benzylsulfanyl-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol?
The InChIKey is SVRLSZPXGSBDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N2OS/c31-27-12-8-25(9-13-27)30(26-10-14-28(32)15-11-26)7-4-16-33-17-19-34(20-18-33)21-29(35)23-36-22-24-5-2-1-3-6-24/h1-3,5-6,8-15,29-30,35H,4,7,16-23H2.
What are the key properties of 1-benzylsulfanyl-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol?
1-benzylsulfanyl-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol has a molecular weight of 510.69 g/mol, XLogP of 5.79, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 3072722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).