3-methyl-4-(4-piperazin-1-ylbutylsulfanyl)phenol

C15H24N2OS — CID 14241699

IUPAC3-methyl-4-(4-piperazin-1-ylbutylsulfanyl)phenol
SMILESCc1cc(O)ccc1SCCCCN1CCNCC1
InChIInChI=1S/C15H24N2OS/c1-13-12-14(18)4-5-15(13)19-11-3-2-8-17-9-6-16-7-10-17/h4-5,12,16,18H,2-3,6-11H2,1H3
InChIKeyVGVKEOFJGYEUSB-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.48
Rot. Bonds6

About 3-methyl-4-(4-piperazin-1-ylbutylsulfanyl)phenol

3-methyl-4-(4-piperazin-1-ylbutylsulfanyl)phenol (PubChem CID 14241699) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is 3-methyl-4-(4-piperazin-1-ylbutylsulfanyl)phenol.

Molecular Properties

Compound Name3-methyl-4-(4-piperazin-1-ylbutylsulfanyl)phenol
PubChem CID14241699
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name3-methyl-4-(4-piperazin-1-ylbutylsulfanyl)phenol
SMILESCc1cc(O)ccc1SCCCCN1CCNCC1
InChIInChI=1S/C15H24N2OS/c1-13-12-14(18)4-5-15(13)19-11-3-2-8-17-9-6-16-7-10-17/h4-5,12,16,18H,2-3,6-11H2,1H3
InChIKeyVGVKEOFJGYEUSB-UHFFFAOYSA-N
XLogP2.48
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,5-dimethylphenyl)sulfanylpropyl]piperazine
CID 117034526
1-[(4-fluoro-2-methylphenyl)sulfanylmethyl]piperazine
CID 117033907
1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazine;dihydrochloride
CID 131880724
5-(8-piperazin-1-yloctylsulfanyl)-2,3-dihydro-1H-isoindole
CID 154689377
[3-methyl-4-(3-piperazin-1-ylpropylsulfanyl)-2-pyridinyl]methanamine
CID 142646076
1-[8-(8-piperazin-1-yloctyldisulfanyl)octyl]piperazine
CID 10695223
1-(4-amino-2-methylphenyl)sulfanyl-3-piperazin-1-ylpropan-2-ol
CID 65449469
3-hydroxy-4-methyl-N-(3-piperazin-1-ylpropyl)benzamide
CID 43443390
2-(2,5-dimethylphenyl)sulfanyl-N-(2-piperazin-1-ylethyl)acetamide
CID 119448232
3-(2-methylphenyl)sulfanyl-1-piperazin-1-ylpropan-1-one
CID 39282675
1-(4-chloro-3-methylphenyl)-4-piperazin-1-ylbutan-1-one
CID 93213561
2,4-dihydroxy-N-methyl-N-(2-piperazin-1-ylethyl)benzamide
CID 63265416

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-piperazin-1-ylbutylsulfanyl)phenol?
The IUPAC name of 3-methyl-4-(4-piperazin-1-ylbutylsulfanyl)phenol (CID 14241699) is 3-methyl-4-(4-piperazin-1-ylbutylsulfanyl)phenol.
What is the SMILES notation for 3-methyl-4-(4-piperazin-1-ylbutylsulfanyl)phenol?
The canonical SMILES for 3-methyl-4-(4-piperazin-1-ylbutylsulfanyl)phenol is Cc1cc(O)ccc1SCCCCN1CCNCC1.
What is the InChIKey of 3-methyl-4-(4-piperazin-1-ylbutylsulfanyl)phenol?
The InChIKey is VGVKEOFJGYEUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-13-12-14(18)4-5-15(13)19-11-3-2-8-17-9-6-16-7-10-17/h4-5,12,16,18H,2-3,6-11H2,1H3.
What are the key properties of 3-methyl-4-(4-piperazin-1-ylbutylsulfanyl)phenol?
3-methyl-4-(4-piperazin-1-ylbutylsulfanyl)phenol has a molecular weight of 280.44 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-piperazin-1-ylbutylsulfanyl)phenol is sourced from PubChem (CID 14241699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).