(3S)-3-(4-ethylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol

C17H28N2OS — CID 171190333

IUPAC(3S)-3-(4-ethylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
SMILESCCSc1ccc([C@H](N2CCNCC2)C(C)(C)CO)cc1
InChIInChI=1S/C17H28N2OS/c1-4-21-15-7-5-14(6-8-15)16(17(2,3)13-20)19-11-9-18-10-12-19/h5-8,16,18,20H,4,9-13H2,1-3H3/t16-/m0/s1
InChIKeyGCGIQQJXFUGLMF-INIZCTEOSA-N
MW308.49 g/mol
LogP2.76
Rot. Bonds6

About (3S)-3-(4-ethylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol

(3S)-3-(4-ethylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol (PubChem CID 171190333) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is (3S)-3-(4-ethylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-(4-ethylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
PubChem CID171190333
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name(3S)-3-(4-ethylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
SMILESCCSc1ccc([C@H](N2CCNCC2)C(C)(C)CO)cc1
InChIInChI=1S/C17H28N2OS/c1-4-21-15-7-5-14(6-8-15)16(17(2,3)13-20)19-11-9-18-10-12-19/h5-8,16,18,20H,4,9-13H2,1-3H3/t16-/m0/s1
InChIKeyGCGIQQJXFUGLMF-INIZCTEOSA-N
XLogP2.76
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(4-ethylsulfanylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178104
(3R)-3-(4-bromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190451
(3R)-3-(4-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190504
(3S)-2,2-dimethyl-3-piperazin-1-yl-3-(4-propan-2-yloxyphenyl)propan-1-ol;hydrochloride
CID 171190160
(3S)-3-(4-ethylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189770
(3S)-3-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171189999
(3R)-2,2-dimethyl-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171190739
2-bromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171190596
(3R)-3-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190444
(3S)-3-(3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190292
(3R)-2,2-difluoro-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171181034
(3R)-3-(4-bromo-3-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178913

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-ethylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3S)-3-(4-ethylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol (CID 171190333) is (3S)-3-(4-ethylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3S)-3-(4-ethylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3S)-3-(4-ethylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol is CCSc1ccc([C@H](N2CCNCC2)C(C)(C)CO)cc1.
What is the InChIKey of (3S)-3-(4-ethylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The InChIKey is GCGIQQJXFUGLMF-INIZCTEOSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-4-21-15-7-5-14(6-8-15)16(17(2,3)13-20)19-11-9-18-10-12-19/h5-8,16,18,20H,4,9-13H2,1-3H3/t16-/m0/s1.
What are the key properties of (3S)-3-(4-ethylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
(3S)-3-(4-ethylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol has a molecular weight of 308.49 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-ethylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171190333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).