sodium 3-(2,4-dimethylphenyl)sulfanyl-4-piperazin-1-ylphenolate

C18H21N2NaOS — CID 118753353

IUPACsodium 3-(2,4-dimethylphenyl)sulfanyl-4-piperazin-1-ylphenolate
SMILESCc1ccc(Sc2cc([O-])ccc2N2CCNCC2)c(C)c1.[Na+]
InChIInChI=1S/C18H22N2OS.Na/c1-13-3-6-17(14(2)11-13)22-18-12-15(21)4-5-16(18)20-9-7-19-8-10-20;/h3-6,11-12,19,21H,7-10H2,1-2H3;/q;+1/p-1
InChIKeyAXJDYEMTWBXDQD-UHFFFAOYSA-M
MW336.44 g/mol
LogP-0.06
Rot. Bonds3

About sodium 3-(2,4-dimethylphenyl)sulfanyl-4-piperazin-1-ylphenolate

sodium 3-(2,4-dimethylphenyl)sulfanyl-4-piperazin-1-ylphenolate (PubChem CID 118753353) has the molecular formula C18H21N2NaOS and a molecular weight of 336.44 g/mol. Its IUPAC name is sodium 3-(2,4-dimethylphenyl)sulfanyl-4-piperazin-1-ylphenolate.

Molecular Properties

Compound Namesodium 3-(2,4-dimethylphenyl)sulfanyl-4-piperazin-1-ylphenolate
PubChem CID118753353
Molecular FormulaC18H21N2NaOS
Molecular Weight336.44 g/mol
Exact Mass336.13
IUPAC Namesodium 3-(2,4-dimethylphenyl)sulfanyl-4-piperazin-1-ylphenolate
SMILESCc1ccc(Sc2cc([O-])ccc2N2CCNCC2)c(C)c1.[Na+]
InChIInChI=1S/C18H22N2OS.Na/c1-13-3-6-17(14(2)11-13)22-18-12-15(21)4-5-16(18)20-9-7-19-8-10-20;/h3-6,11-12,19,21H,7-10H2,1-2H3;/q;+1/p-1
InChIKeyAXJDYEMTWBXDQD-UHFFFAOYSA-M
XLogP-0.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 3-(2,4-dimethylphenyl)sulfanyl-4-piperazin-1-ylphenolate?
The IUPAC name of sodium 3-(2,4-dimethylphenyl)sulfanyl-4-piperazin-1-ylphenolate (CID 118753353) is sodium 3-(2,4-dimethylphenyl)sulfanyl-4-piperazin-1-ylphenolate.
What is the SMILES notation for sodium 3-(2,4-dimethylphenyl)sulfanyl-4-piperazin-1-ylphenolate?
The canonical SMILES for sodium 3-(2,4-dimethylphenyl)sulfanyl-4-piperazin-1-ylphenolate is Cc1ccc(Sc2cc([O-])ccc2N2CCNCC2)c(C)c1.[Na+].
What is the InChIKey of sodium 3-(2,4-dimethylphenyl)sulfanyl-4-piperazin-1-ylphenolate?
The InChIKey is AXJDYEMTWBXDQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22N2OS.Na/c1-13-3-6-17(14(2)11-13)22-18-12-15(21)4-5-16(18)20-9-7-19-8-10-20;/h3-6,11-12,19,21H,7-10H2,1-2H3;/q;+1/p-1.
What are the key properties of sodium 3-(2,4-dimethylphenyl)sulfanyl-4-piperazin-1-ylphenolate?
sodium 3-(2,4-dimethylphenyl)sulfanyl-4-piperazin-1-ylphenolate has a molecular weight of 336.44 g/mol, XLogP of -0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2,4-dimethylphenyl)sulfanyl-4-piperazin-1-ylphenolate is sourced from PubChem (CID 118753353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).