1-[2-(3,4-dimethylphenyl)sulfanylphenyl]piperazin-4-ium

C18H23N2S+ — CID 145084785

IUPAC1-[2-(3,4-dimethylphenyl)sulfanylphenyl]piperazin-4-ium
SMILESCc1ccc(Sc2ccccc2N2CC[NH2+]CC2)cc1C
InChIInChI=1S/C18H22N2S/c1-14-7-8-16(13-15(14)2)21-18-6-4-3-5-17(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3/p+1
InChIKeyKOCIMJYSVMTYIG-UHFFFAOYSA-O
MW299.46 g/mol
LogP2.84
Rot. Bonds3

About 1-[2-(3,4-dimethylphenyl)sulfanylphenyl]piperazin-4-ium

1-[2-(3,4-dimethylphenyl)sulfanylphenyl]piperazin-4-ium (PubChem CID 145084785) has the molecular formula C18H23N2S+ and a molecular weight of 299.46 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylphenyl)sulfanylphenyl]piperazin-4-ium.

Molecular Properties

Compound Name1-[2-(3,4-dimethylphenyl)sulfanylphenyl]piperazin-4-ium
PubChem CID145084785
Molecular FormulaC18H23N2S+
Molecular Weight299.46 g/mol
Exact Mass299.16
IUPAC Name1-[2-(3,4-dimethylphenyl)sulfanylphenyl]piperazin-4-ium
SMILESCc1ccc(Sc2ccccc2N2CC[NH2+]CC2)cc1C
InChIInChI=1S/C18H22N2S/c1-14-7-8-16(13-15(14)2)21-18-6-4-3-5-17(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3/p+1
InChIKeyKOCIMJYSVMTYIG-UHFFFAOYSA-O
XLogP2.84
TPSA19.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylphenyl)sulfanylphenyl]piperazin-4-ium?
The IUPAC name of 1-[2-(3,4-dimethylphenyl)sulfanylphenyl]piperazin-4-ium (CID 145084785) is 1-[2-(3,4-dimethylphenyl)sulfanylphenyl]piperazin-4-ium.
What is the SMILES notation for 1-[2-(3,4-dimethylphenyl)sulfanylphenyl]piperazin-4-ium?
The canonical SMILES for 1-[2-(3,4-dimethylphenyl)sulfanylphenyl]piperazin-4-ium is Cc1ccc(Sc2ccccc2N2CC[NH2+]CC2)cc1C.
What is the InChIKey of 1-[2-(3,4-dimethylphenyl)sulfanylphenyl]piperazin-4-ium?
The InChIKey is KOCIMJYSVMTYIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N2S/c1-14-7-8-16(13-15(14)2)21-18-6-4-3-5-17(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3/p+1.
What are the key properties of 1-[2-(3,4-dimethylphenyl)sulfanylphenyl]piperazin-4-ium?
1-[2-(3,4-dimethylphenyl)sulfanylphenyl]piperazin-4-ium has a molecular weight of 299.46 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylphenyl)sulfanylphenyl]piperazin-4-ium is sourced from PubChem (CID 145084785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).