[4-(3-methoxyphenyl)piperazin-1-yl]methanesulfinate

C12H17N2O3S- — CID 174627257

IUPAC[4-(3-methoxyphenyl)piperazin-1-yl]methanesulfinate
SMILESCOc1cccc(N2CCN(CS(=O)[O-])CC2)c1
InChIInChI=1S/C12H18N2O3S/c1-17-12-4-2-3-11(9-12)14-7-5-13(6-8-14)10-18(15)16/h2-4,9H,5-8,10H2,1H3,(H,15,16)/p-1
InChIKeyXFUWJGGPSMZQBI-UHFFFAOYSA-M
MW269.35 g/mol
LogP0.65
Rot. Bonds4

About [4-(3-methoxyphenyl)piperazin-1-yl]methanesulfinate

[4-(3-methoxyphenyl)piperazin-1-yl]methanesulfinate (PubChem CID 174627257) has the molecular formula C12H17N2O3S- and a molecular weight of 269.35 g/mol. Its IUPAC name is [4-(3-methoxyphenyl)piperazin-1-yl]methanesulfinate.

Molecular Properties

Compound Name[4-(3-methoxyphenyl)piperazin-1-yl]methanesulfinate
PubChem CID174627257
Molecular FormulaC12H17N2O3S-
Molecular Weight269.35 g/mol
Exact Mass269.10
IUPAC Name[4-(3-methoxyphenyl)piperazin-1-yl]methanesulfinate
SMILESCOc1cccc(N2CCN(CS(=O)[O-])CC2)c1
InChIInChI=1S/C12H18N2O3S/c1-17-12-4-2-3-11(9-12)14-7-5-13(6-8-14)10-18(15)16/h2-4,9H,5-8,10H2,1H3,(H,15,16)/p-1
InChIKeyXFUWJGGPSMZQBI-UHFFFAOYSA-M
XLogP0.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-4-(oxiran-2-ylmethyl)piperazine
CID 10243741
1-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 22199424
1-(2-chloroethyl)-4-(3-methoxyphenyl)piperazine;dihydrochloride
CID 11427409
1-(6-chlorohexyl)-4-(3-methoxyphenyl)piperazine
CID 62229677
(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-amine
CID 28599641
1-iodo-4-(3-methoxyphenyl)piperazine
CID 142256394
4-[4-(3-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 66455314
2-[4-(3-methoxyphenyl)piperazin-1-yl]-1-phenylethanamine
CID 174368771
3-[4-(3-methoxyphenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 62272663
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
1-(3-methoxyphenyl)azepane
CID 57276431
4-(3-methoxyphenyl)piperazine-1-carbaldehyde
CID 22945750

Frequently Asked Questions

What is the IUPAC name of [4-(3-methoxyphenyl)piperazin-1-yl]methanesulfinate?
The IUPAC name of [4-(3-methoxyphenyl)piperazin-1-yl]methanesulfinate (CID 174627257) is [4-(3-methoxyphenyl)piperazin-1-yl]methanesulfinate.
What is the SMILES notation for [4-(3-methoxyphenyl)piperazin-1-yl]methanesulfinate?
The canonical SMILES for [4-(3-methoxyphenyl)piperazin-1-yl]methanesulfinate is COc1cccc(N2CCN(CS(=O)[O-])CC2)c1.
What is the InChIKey of [4-(3-methoxyphenyl)piperazin-1-yl]methanesulfinate?
The InChIKey is XFUWJGGPSMZQBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18N2O3S/c1-17-12-4-2-3-11(9-12)14-7-5-13(6-8-14)10-18(15)16/h2-4,9H,5-8,10H2,1H3,(H,15,16)/p-1.
What are the key properties of [4-(3-methoxyphenyl)piperazin-1-yl]methanesulfinate?
[4-(3-methoxyphenyl)piperazin-1-yl]methanesulfinate has a molecular weight of 269.35 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methoxyphenyl)piperazin-1-yl]methanesulfinate is sourced from PubChem (CID 174627257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).