1-[2-[2,4-bis(deuteriomethylsulfanyl)phenyl]phenyl]piperazine

C18H22N2S2 — CID 155267059

IUPAC1-[2-[2,4-bis(deuteriomethylsulfanyl)phenyl]phenyl]piperazine
SMILES[2H]CSc1ccc(-c2ccccc2N2CCNCC2)c(SC[2H])c1
InChIInChI=1S/C18H22N2S2/c1-21-14-7-8-16(18(13-14)22-2)15-5-3-4-6-17(15)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3/i1D,2D
InChIKeyYEZYVDCVVBWKLH-QDNHWIQGSA-N
MW332.53 g/mol
LogP4.21
Rot. Bonds6

About 1-[2-[2,4-bis(deuteriomethylsulfanyl)phenyl]phenyl]piperazine

1-[2-[2,4-bis(deuteriomethylsulfanyl)phenyl]phenyl]piperazine (PubChem CID 155267059) has the molecular formula C18H22N2S2 and a molecular weight of 332.53 g/mol. Its IUPAC name is 1-[2-[2,4-bis(deuteriomethylsulfanyl)phenyl]phenyl]piperazine.

Molecular Properties

Compound Name1-[2-[2,4-bis(deuteriomethylsulfanyl)phenyl]phenyl]piperazine
PubChem CID155267059
Molecular FormulaC18H22N2S2
Molecular Weight332.53 g/mol
Exact Mass332.13
IUPAC Name1-[2-[2,4-bis(deuteriomethylsulfanyl)phenyl]phenyl]piperazine
SMILES[2H]CSc1ccc(-c2ccccc2N2CCNCC2)c(SC[2H])c1
InChIInChI=1S/C18H22N2S2/c1-21-14-7-8-16(18(13-14)22-2)15-5-3-4-6-17(15)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3/i1D,2D
InChIKeyYEZYVDCVVBWKLH-QDNHWIQGSA-N
XLogP4.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-[2-(4-tert-butylphenyl)sulfanylphenyl]piperazine;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,4-bis(deuteriomethylsulfanyl)phenyl]phenyl]piperazine?
The IUPAC name of 1-[2-[2,4-bis(deuteriomethylsulfanyl)phenyl]phenyl]piperazine (CID 155267059) is 1-[2-[2,4-bis(deuteriomethylsulfanyl)phenyl]phenyl]piperazine.
What is the SMILES notation for 1-[2-[2,4-bis(deuteriomethylsulfanyl)phenyl]phenyl]piperazine?
The canonical SMILES for 1-[2-[2,4-bis(deuteriomethylsulfanyl)phenyl]phenyl]piperazine is [2H]CSc1ccc(-c2ccccc2N2CCNCC2)c(SC[2H])c1.
What is the InChIKey of 1-[2-[2,4-bis(deuteriomethylsulfanyl)phenyl]phenyl]piperazine?
The InChIKey is YEZYVDCVVBWKLH-QDNHWIQGSA-N. The full InChI is InChI=1S/C18H22N2S2/c1-21-14-7-8-16(18(13-14)22-2)15-5-3-4-6-17(15)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3/i1D,2D.
What are the key properties of 1-[2-[2,4-bis(deuteriomethylsulfanyl)phenyl]phenyl]piperazine?
1-[2-[2,4-bis(deuteriomethylsulfanyl)phenyl]phenyl]piperazine has a molecular weight of 332.53 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,4-bis(deuteriomethylsulfanyl)phenyl]phenyl]piperazine is sourced from PubChem (CID 155267059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).