4-[(4-methylphenyl)methyl]piperazine-1-sulfinic acid

C12H18N2O2S — CID 123223011

IUPAC4-[(4-methylphenyl)methyl]piperazine-1-sulfinic acid
SMILESCc1ccc(CN2CCN(S(=O)O)CC2)cc1
InChIInChI=1S/C12H18N2O2S/c1-11-2-4-12(5-3-11)10-13-6-8-14(9-7-13)17(15)16/h2-5H,6-10H2,1H3,(H,15,16)
InChIKeyRYLXOSKXDXUPBF-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.25
Rot. Bonds3

About 4-[(4-methylphenyl)methyl]piperazine-1-sulfinic acid

4-[(4-methylphenyl)methyl]piperazine-1-sulfinic acid (PubChem CID 123223011) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]piperazine-1-sulfinic acid.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl]piperazine-1-sulfinic acid
PubChem CID123223011
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name4-[(4-methylphenyl)methyl]piperazine-1-sulfinic acid
SMILESCc1ccc(CN2CCN(S(=O)O)CC2)cc1
InChIInChI=1S/C12H18N2O2S/c1-11-2-4-12(5-3-11)10-13-6-8-14(9-7-13)17(15)16/h2-5H,6-10H2,1H3,(H,15,16)
InChIKeyRYLXOSKXDXUPBF-UHFFFAOYSA-N
XLogP1.25
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(4-methylphenyl)methyl]piperazine-1-sulfinic acid 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-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanol
CID 780027
1-[(4-methylphenyl)methyl]azepane
CID 3951815
1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19297267
2-chloro-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297280
1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid
CID 163327143
1-[(4-methylphenyl)methyl]-4-pentan-3-ylpiperazine
CID 23935430
ethane;1-[(4-methylphenyl)methyl]piperidine
CID 143603243
1,7-bis[(3,5-difluorophenyl)methyl]-4,10-bis[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 139159419
2-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
CID 82323010
2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid
CID 170226705
N-(4-methylphenyl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 22194960
[4-[(4-methylphenyl)methyl]piperazin-1-yl] hypoiodite
CID 131966181

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl]piperazine-1-sulfinic acid?
The IUPAC name of 4-[(4-methylphenyl)methyl]piperazine-1-sulfinic acid (CID 123223011) is 4-[(4-methylphenyl)methyl]piperazine-1-sulfinic acid.
What is the SMILES notation for 4-[(4-methylphenyl)methyl]piperazine-1-sulfinic acid?
The canonical SMILES for 4-[(4-methylphenyl)methyl]piperazine-1-sulfinic acid is Cc1ccc(CN2CCN(S(=O)O)CC2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl]piperazine-1-sulfinic acid?
The InChIKey is RYLXOSKXDXUPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-11-2-4-12(5-3-11)10-13-6-8-14(9-7-13)17(15)16/h2-5H,6-10H2,1H3,(H,15,16).
What are the key properties of 4-[(4-methylphenyl)methyl]piperazine-1-sulfinic acid?
4-[(4-methylphenyl)methyl]piperazine-1-sulfinic acid has a molecular weight of 254.35 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl]piperazine-1-sulfinic acid is sourced from PubChem (CID 123223011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).