2-[(2S)-1-(3-methylbut-2-enyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol

C19H30N2OS — CID 51627016

IUPAC2-[(2S)-1-(3-methylbut-2-enyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol
SMILESCSc1ccc(CN2CCN(CC=C(C)C)[C@@H](CCO)C2)cc1
InChIInChI=1S/C19H30N2OS/c1-16(2)8-10-21-12-11-20(15-18(21)9-13-22)14-17-4-6-19(23-3)7-5-17/h4-8,18,22H,9-15H2,1-3H3/t18-/m0/s1
InChIKeyBSVXFVLEQLBCOS-SFHVURJKSA-N
MW334.53 g/mol
LogP3.24
Rot. Bonds7

About 2-[(2S)-1-(3-methylbut-2-enyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol

2-[(2S)-1-(3-methylbut-2-enyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 51627016) has the molecular formula C19H30N2OS and a molecular weight of 334.53 g/mol. Its IUPAC name is 2-[(2S)-1-(3-methylbut-2-enyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-(3-methylbut-2-enyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol
PubChem CID51627016
Molecular FormulaC19H30N2OS
Molecular Weight334.53 g/mol
Exact Mass334.21
IUPAC Name2-[(2S)-1-(3-methylbut-2-enyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol
SMILESCSc1ccc(CN2CCN(CC=C(C)C)[C@@H](CCO)C2)cc1
InChIInChI=1S/C19H30N2OS/c1-16(2)8-10-21-12-11-20(15-18(21)9-13-22)14-17-4-6-19(23-3)7-5-17/h4-8,18,22H,9-15H2,1-3H3/t18-/m0/s1
InChIKeyBSVXFVLEQLBCOS-SFHVURJKSA-N
XLogP3.24
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(2S)-1-(3-methylbut-2-enyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S)-4-[(3,5-difluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 29029362
2-[4-[(3-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 45221119
3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]propan-1-ol
CID 90666135
1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]phenyl]ethanone
CID 30722188
2-[(2S)-4-[(5-ethylfuran-2-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 28739225
2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 45226674
2-[(2R)-4-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 98558879
4-[[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 45177405
2-[(2S)-1-[(4-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51635847
2-[4-[(1-methylbenzimidazol-2-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 45246655
2-[(2R)-4-benzyl-1-(2-methylpropyl)piperazin-2-yl]ethanol
CID 98575530
2-[1-(2-methylpropyl)-4-[(4-propan-2-ylphenyl)methyl]piperazin-2-yl]ethanol
CID 45238796

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(3-methylbut-2-enyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-(3-methylbut-2-enyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol (CID 51627016) is 2-[(2S)-1-(3-methylbut-2-enyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-(3-methylbut-2-enyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-(3-methylbut-2-enyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol is CSc1ccc(CN2CCN(CC=C(C)C)[C@@H](CCO)C2)cc1.
What is the InChIKey of 2-[(2S)-1-(3-methylbut-2-enyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is BSVXFVLEQLBCOS-SFHVURJKSA-N. The full InChI is InChI=1S/C19H30N2OS/c1-16(2)8-10-21-12-11-20(15-18(21)9-13-22)14-17-4-6-19(23-3)7-5-17/h4-8,18,22H,9-15H2,1-3H3/t18-/m0/s1.
What are the key properties of 2-[(2S)-1-(3-methylbut-2-enyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol?
2-[(2S)-1-(3-methylbut-2-enyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 334.53 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(3-methylbut-2-enyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 51627016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).