2-[4-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-2-methylpiperazin-1-yl]ethanol

C14H24N2O3S — CID 123954844

IUPAC2-[4-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-2-methylpiperazin-1-yl]ethanol
SMILESCc1ccc(S(O)(O)N2CCN(CCO)C(C)C2)cc1
InChIInChI=1S/C14H24N2O3S/c1-12-3-5-14(6-4-12)20(18,19)16-8-7-15(9-10-17)13(2)11-16/h3-6,13,17-19H,7-11H2,1-2H3
InChIKeyAGGHKKBYFKPKLL-UHFFFAOYSA-N
MW300.42 g/mol
LogP2.02
Rot. Bonds4

About 2-[4-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-2-methylpiperazin-1-yl]ethanol

2-[4-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-2-methylpiperazin-1-yl]ethanol (PubChem CID 123954844) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is 2-[4-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-2-methylpiperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-2-methylpiperazin-1-yl]ethanol
PubChem CID123954844
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name2-[4-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-2-methylpiperazin-1-yl]ethanol
SMILESCc1ccc(S(O)(O)N2CCN(CCO)C(C)C2)cc1
InChIInChI=1S/C14H24N2O3S/c1-12-3-5-14(6-4-12)20(18,19)16-8-7-15(9-10-17)13(2)11-16/h3-6,13,17-19H,7-11H2,1-2H3
InChIKeyAGGHKKBYFKPKLL-UHFFFAOYSA-N
XLogP2.02
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Tosylpiperazin-1-yl)ethanol
CID 796342
1-(4-((4-(Trifluoromethyl)phenyl)sulfonyl)piperazin-1-yl)propan-2-ol
CID 71783551
N-(2-hydroxyethyl)-N-methylpiperidinium tosylate
CID 19756435
2-(4-{1-[(4-Methylphenyl)sulfonyl]piperidin-4-yl}piperazin-1-yl)ethanol
CID 1326978
2-(4-((4-(Tert-butyl)phenyl)sulfonyl)piperazin-1-yl)ethanol
CID 16644906
2-[4-(3-Fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 43428226
2-[4-(3-Fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]butan-1-ol
CID 75387242
2-[4-(2,5-Difluoro-4-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 84591436
(2S)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 97039326
(2R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 97039327
(2S)-2-[4-(3-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]butan-1-ol
CID 97239548
(2R)-2-[4-(3-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]butan-1-ol
CID 97239549

Frequently Asked Questions

What is the IUPAC name of 2-[4-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-2-methylpiperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-2-methylpiperazin-1-yl]ethanol (CID 123954844) is 2-[4-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-2-methylpiperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-2-methylpiperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-2-methylpiperazin-1-yl]ethanol is Cc1ccc(S(O)(O)N2CCN(CCO)C(C)C2)cc1.
What is the InChIKey of 2-[4-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-2-methylpiperazin-1-yl]ethanol?
The InChIKey is AGGHKKBYFKPKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-12-3-5-14(6-4-12)20(18,19)16-8-7-15(9-10-17)13(2)11-16/h3-6,13,17-19H,7-11H2,1-2H3.
What are the key properties of 2-[4-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-2-methylpiperazin-1-yl]ethanol?
2-[4-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-2-methylpiperazin-1-yl]ethanol has a molecular weight of 300.42 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-2-methylpiperazin-1-yl]ethanol is sourced from PubChem (CID 123954844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).