1,3-bis(benzylsulfonylsulfanyl)-N,N-dimethylpropan-2-amine

C19H25NO4S4 — CID 14692957

IUPAC1,3-bis(benzylsulfonylsulfanyl)-N,N-dimethylpropan-2-amine
SMILESCN(C)C(CSS(=O)(=O)Cc1ccccc1)CSS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C19H25NO4S4/c1-20(2)19(13-25-27(21,22)15-17-9-5-3-6-10-17)14-26-28(23,24)16-18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3
InChIKeyRQPHGDSIVMHFAS-UHFFFAOYSA-N
MW459.68 g/mol
LogP3.44
Rot. Bonds11

About 1,3-bis(benzylsulfonylsulfanyl)-N,N-dimethylpropan-2-amine

1,3-bis(benzylsulfonylsulfanyl)-N,N-dimethylpropan-2-amine (PubChem CID 14692957) has the molecular formula C19H25NO4S4 and a molecular weight of 459.68 g/mol. Its IUPAC name is 1,3-bis(benzylsulfonylsulfanyl)-N,N-dimethylpropan-2-amine.

Molecular Properties

Compound Name1,3-bis(benzylsulfonylsulfanyl)-N,N-dimethylpropan-2-amine
PubChem CID14692957
Molecular FormulaC19H25NO4S4
Molecular Weight459.68 g/mol
Exact Mass459.07
IUPAC Name1,3-bis(benzylsulfonylsulfanyl)-N,N-dimethylpropan-2-amine
SMILESCN(C)C(CSS(=O)(=O)Cc1ccccc1)CSS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C19H25NO4S4/c1-20(2)19(13-25-27(21,22)15-17-9-5-3-6-10-17)14-26-28(23,24)16-18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3
InChIKeyRQPHGDSIVMHFAS-UHFFFAOYSA-N
XLogP3.44
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.68
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(benzylsulfonylsulfanyl)-N,N-dimethylpropan-2-amine?
The IUPAC name of 1,3-bis(benzylsulfonylsulfanyl)-N,N-dimethylpropan-2-amine (CID 14692957) is 1,3-bis(benzylsulfonylsulfanyl)-N,N-dimethylpropan-2-amine.
What is the SMILES notation for 1,3-bis(benzylsulfonylsulfanyl)-N,N-dimethylpropan-2-amine?
The canonical SMILES for 1,3-bis(benzylsulfonylsulfanyl)-N,N-dimethylpropan-2-amine is CN(C)C(CSS(=O)(=O)Cc1ccccc1)CSS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1,3-bis(benzylsulfonylsulfanyl)-N,N-dimethylpropan-2-amine?
The InChIKey is RQPHGDSIVMHFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4S4/c1-20(2)19(13-25-27(21,22)15-17-9-5-3-6-10-17)14-26-28(23,24)16-18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3.
What are the key properties of 1,3-bis(benzylsulfonylsulfanyl)-N,N-dimethylpropan-2-amine?
1,3-bis(benzylsulfonylsulfanyl)-N,N-dimethylpropan-2-amine has a molecular weight of 459.68 g/mol, XLogP of 3.44, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(benzylsulfonylsulfanyl)-N,N-dimethylpropan-2-amine is sourced from PubChem (CID 14692957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).