1-benzhydryl-3-(4-methylphenyl)sulfanylazetidin-1-ium

C23H24NS+ — CID 7211149

IUPAC1-benzhydryl-3-(4-methylphenyl)sulfanylazetidin-1-ium
SMILESCc1ccc(SC2C[NH+](C(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C23H23NS/c1-18-12-14-21(15-13-18)25-22-16-24(17-22)23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,22-23H,16-17H2,1H3/p+1
InChIKeyWRDWVNSZGSXGIH-UHFFFAOYSA-O
MW346.52 g/mol
LogP4.14
Rot. Bonds5

About 1-benzhydryl-3-(4-methylphenyl)sulfanylazetidin-1-ium

1-benzhydryl-3-(4-methylphenyl)sulfanylazetidin-1-ium (PubChem CID 7211149) has the molecular formula C23H24NS+ and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-benzhydryl-3-(4-methylphenyl)sulfanylazetidin-1-ium.

Molecular Properties

Compound Name1-benzhydryl-3-(4-methylphenyl)sulfanylazetidin-1-ium
PubChem CID7211149
Molecular FormulaC23H24NS+
Molecular Weight346.52 g/mol
Exact Mass346.16
IUPAC Name1-benzhydryl-3-(4-methylphenyl)sulfanylazetidin-1-ium
SMILESCc1ccc(SC2C[NH+](C(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C23H23NS/c1-18-12-14-21(15-13-18)25-22-16-24(17-22)23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,22-23H,16-17H2,1H3/p+1
InChIKeyWRDWVNSZGSXGIH-UHFFFAOYSA-O
XLogP4.14
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-(4-methylphenyl)sulfanylazetidin-1-ium?
The IUPAC name of 1-benzhydryl-3-(4-methylphenyl)sulfanylazetidin-1-ium (CID 7211149) is 1-benzhydryl-3-(4-methylphenyl)sulfanylazetidin-1-ium.
What is the SMILES notation for 1-benzhydryl-3-(4-methylphenyl)sulfanylazetidin-1-ium?
The canonical SMILES for 1-benzhydryl-3-(4-methylphenyl)sulfanylazetidin-1-ium is Cc1ccc(SC2C[NH+](C(c3ccccc3)c3ccccc3)C2)cc1.
What is the InChIKey of 1-benzhydryl-3-(4-methylphenyl)sulfanylazetidin-1-ium?
The InChIKey is WRDWVNSZGSXGIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23NS/c1-18-12-14-21(15-13-18)25-22-16-24(17-22)23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,22-23H,16-17H2,1H3/p+1.
What are the key properties of 1-benzhydryl-3-(4-methylphenyl)sulfanylazetidin-1-ium?
1-benzhydryl-3-(4-methylphenyl)sulfanylazetidin-1-ium has a molecular weight of 346.52 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-(4-methylphenyl)sulfanylazetidin-1-ium is sourced from PubChem (CID 7211149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).