(3R)-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol

C14H22N2OS — CID 96846750

IUPAC(3R)-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol
SMILESCSc1ccc([C@@H](CCO)N2CCNCC2)cc1
InChIInChI=1S/C14H22N2OS/c1-18-13-4-2-12(3-5-13)14(6-11-17)16-9-7-15-8-10-16/h2-5,14-15,17H,6-11H2,1H3/t14-/m1/s1
InChIKeyPXVPCCBETWGNKJ-CQSZACIVSA-N
MW266.41 g/mol
LogP1.74
Rot. Bonds5

About (3R)-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol

(3R)-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol (PubChem CID 96846750) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is (3R)-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3R)-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol
PubChem CID96846750
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name(3R)-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol
SMILESCSc1ccc([C@@H](CCO)N2CCNCC2)cc1
InChIInChI=1S/C14H22N2OS/c1-18-13-4-2-12(3-5-13)14(6-11-17)16-9-7-15-8-10-16/h2-5,14-15,17H,6-11H2,1H3/t14-/m1/s1
InChIKeyPXVPCCBETWGNKJ-CQSZACIVSA-N
XLogP1.74
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(4-ethylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189770
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173429
1-[(1R)-1-(4-methylsulfanylphenyl)pentyl]piperazine;dihydrochloride
CID 171308234
1-[(1S)-1-(4-methylsulfanylphenyl)hexyl]piperazine
CID 171309533
4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171188975
1-[(1R)-3-methyl-1-(4-methylsulfanylphenyl)butyl]piperazine;dihydrochloride
CID 171294587
(3S)-3-piperazin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-ol
CID 171189780
(3S)-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 171174156
(3R)-3-(4-phenylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189192
4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
CID 171188974
(3S)-3-piperazin-1-yl-3-(4-propan-2-yloxyphenyl)propan-1-ol;hydrochloride
CID 171189675
(3S)-3-(3,4-dibromophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189757

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3R)-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol (CID 96846750) is (3R)-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3R)-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3R)-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol is CSc1ccc([C@@H](CCO)N2CCNCC2)cc1.
What is the InChIKey of (3R)-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol?
The InChIKey is PXVPCCBETWGNKJ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-18-13-4-2-12(3-5-13)14(6-11-17)16-9-7-15-8-10-16/h2-5,14-15,17H,6-11H2,1H3/t14-/m1/s1.
What are the key properties of (3R)-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol?
(3R)-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol has a molecular weight of 266.41 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 96846750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).