3-[1-(benzenesulfinyl)butyl]-N,N'-diphenylpentanedithioamide

C27H30N2OS3 — CID 10767527

IUPAC3-[1-(benzenesulfinyl)butyl]-N,N'-diphenylpentanedithioamide
SMILESCCCC(C(CC(=S)Nc1ccccc1)CC(=S)Nc1ccccc1)S(=O)c1ccccc1
InChIInChI=1S/C27H30N2OS3/c1-2-12-25(33(30)24-17-10-5-11-18-24)21(19-26(31)28-22-13-6-3-7-14-22)20-27(32)29-23-15-8-4-9-16-23/h3-11,13-18,21,25H,2,12,19-20H2,1H3,(H,28,31)(H,29,32)
InChIKeyNSZGRCHQHYGONP-UHFFFAOYSA-N
MW494.75 g/mol
LogP7.24
Rot. Bonds11

About 3-[1-(benzenesulfinyl)butyl]-N,N'-diphenylpentanedithioamide

3-[1-(benzenesulfinyl)butyl]-N,N'-diphenylpentanedithioamide (PubChem CID 10767527) has the molecular formula C27H30N2OS3 and a molecular weight of 494.75 g/mol. Its IUPAC name is 3-[1-(benzenesulfinyl)butyl]-N,N'-diphenylpentanedithioamide.

Molecular Properties

Compound Name3-[1-(benzenesulfinyl)butyl]-N,N'-diphenylpentanedithioamide
PubChem CID10767527
Molecular FormulaC27H30N2OS3
Molecular Weight494.75 g/mol
Exact Mass494.15
IUPAC Name3-[1-(benzenesulfinyl)butyl]-N,N'-diphenylpentanedithioamide
SMILESCCCC(C(CC(=S)Nc1ccccc1)CC(=S)Nc1ccccc1)S(=O)c1ccccc1
InChIInChI=1S/C27H30N2OS3/c1-2-12-25(33(30)24-17-10-5-11-18-24)21(19-26(31)28-22-13-6-3-7-14-22)20-27(32)29-23-15-8-4-9-16-23/h3-11,13-18,21,25H,2,12,19-20H2,1H3,(H,28,31)(H,29,32)
InChIKeyNSZGRCHQHYGONP-UHFFFAOYSA-N
XLogP7.24
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.75
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfinyl)butyl]-N,N'-diphenylpentanedithioamide?
The IUPAC name of 3-[1-(benzenesulfinyl)butyl]-N,N'-diphenylpentanedithioamide (CID 10767527) is 3-[1-(benzenesulfinyl)butyl]-N,N'-diphenylpentanedithioamide.
What is the SMILES notation for 3-[1-(benzenesulfinyl)butyl]-N,N'-diphenylpentanedithioamide?
The canonical SMILES for 3-[1-(benzenesulfinyl)butyl]-N,N'-diphenylpentanedithioamide is CCCC(C(CC(=S)Nc1ccccc1)CC(=S)Nc1ccccc1)S(=O)c1ccccc1.
What is the InChIKey of 3-[1-(benzenesulfinyl)butyl]-N,N'-diphenylpentanedithioamide?
The InChIKey is NSZGRCHQHYGONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2OS3/c1-2-12-25(33(30)24-17-10-5-11-18-24)21(19-26(31)28-22-13-6-3-7-14-22)20-27(32)29-23-15-8-4-9-16-23/h3-11,13-18,21,25H,2,12,19-20H2,1H3,(H,28,31)(H,29,32).
What are the key properties of 3-[1-(benzenesulfinyl)butyl]-N,N'-diphenylpentanedithioamide?
3-[1-(benzenesulfinyl)butyl]-N,N'-diphenylpentanedithioamide has a molecular weight of 494.75 g/mol, XLogP of 7.24, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfinyl)butyl]-N,N'-diphenylpentanedithioamide is sourced from PubChem (CID 10767527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).