N-benzyl-N-[iodo(diphenyl)-λ4-sulfanyl]ethanamine

C21H22INS — CID 134935867

IUPACN-benzyl-N-[iodo(diphenyl)-λ4-sulfanyl]ethanamine
SMILESCCN(Cc1ccccc1)S(I)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22INS/c1-2-23(18-19-12-6-3-7-13-19)24(22,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3
InChIKeyBAUIIQYXAXXLMN-UHFFFAOYSA-N
MW447.39 g/mol
LogP6.70
Rot. Bonds6

About N-benzyl-N-[iodo(diphenyl)-λ4-sulfanyl]ethanamine

N-benzyl-N-[iodo(diphenyl)-λ4-sulfanyl]ethanamine (PubChem CID 134935867) has the molecular formula C21H22INS and a molecular weight of 447.39 g/mol. Its IUPAC name is N-benzyl-N-[iodo(diphenyl)-λ4-sulfanyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-N-[iodo(diphenyl)-λ4-sulfanyl]ethanamine
PubChem CID134935867
Molecular FormulaC21H22INS
Molecular Weight447.39 g/mol
Exact Mass447.05
IUPAC NameN-benzyl-N-[iodo(diphenyl)-λ4-sulfanyl]ethanamine
SMILESCCN(Cc1ccccc1)S(I)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22INS/c1-2-23(18-19-12-6-3-7-13-19)24(22,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3
InChIKeyBAUIIQYXAXXLMN-UHFFFAOYSA-N
XLogP6.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[iodo(diphenyl)-λ4-sulfanyl]ethanamine?
The IUPAC name of N-benzyl-N-[iodo(diphenyl)-λ4-sulfanyl]ethanamine (CID 134935867) is N-benzyl-N-[iodo(diphenyl)-λ4-sulfanyl]ethanamine.
What is the SMILES notation for N-benzyl-N-[iodo(diphenyl)-λ4-sulfanyl]ethanamine?
The canonical SMILES for N-benzyl-N-[iodo(diphenyl)-λ4-sulfanyl]ethanamine is CCN(Cc1ccccc1)S(I)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzyl-N-[iodo(diphenyl)-λ4-sulfanyl]ethanamine?
The InChIKey is BAUIIQYXAXXLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22INS/c1-2-23(18-19-12-6-3-7-13-19)24(22,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3.
What are the key properties of N-benzyl-N-[iodo(diphenyl)-λ4-sulfanyl]ethanamine?
N-benzyl-N-[iodo(diphenyl)-λ4-sulfanyl]ethanamine has a molecular weight of 447.39 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[iodo(diphenyl)-λ4-sulfanyl]ethanamine is sourced from PubChem (CID 134935867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).