4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-ium

C18H22NS+ — CID 58174495

IUPAC4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-ium
SMILESCc1ccc(Sc2ccccc2C2CC[NH2+]CC2)cc1
InChIInChI=1S/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3/p+1
InChIKeyCVASBKDYSQKLSO-UHFFFAOYSA-O
MW284.45 g/mol
LogP3.59
Rot. Bonds3

About 4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-ium

4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-ium (PubChem CID 58174495) has the molecular formula C18H22NS+ and a molecular weight of 284.45 g/mol. Its IUPAC name is 4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-ium.

Molecular Properties

Compound Name4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-ium
PubChem CID58174495
Molecular FormulaC18H22NS+
Molecular Weight284.45 g/mol
Exact Mass284.15
IUPAC Name4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-ium
SMILESCc1ccc(Sc2ccccc2C2CC[NH2+]CC2)cc1
InChIInChI=1S/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3/p+1
InChIKeyCVASBKDYSQKLSO-UHFFFAOYSA-O
XLogP3.59
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-ium?
The IUPAC name of 4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-ium (CID 58174495) is 4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-ium.
What is the SMILES notation for 4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-ium?
The canonical SMILES for 4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-ium is Cc1ccc(Sc2ccccc2C2CC[NH2+]CC2)cc1.
What is the InChIKey of 4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-ium?
The InChIKey is CVASBKDYSQKLSO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3/p+1.
What are the key properties of 4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-ium?
4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-ium has a molecular weight of 284.45 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-ium is sourced from PubChem (CID 58174495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).