2-methylsulfonylsulfanyl-N,N-bis(2-methylsulfonylsulfanylethyl)ethanamine

C9H21NO6S6 — CID 590503

IUPAC2-methylsulfonylsulfanyl-N,N-bis(2-methylsulfonylsulfanylethyl)ethanamine
SMILESCS(=O)(=O)SCCN(CCSS(C)(=O)=O)CCSS(C)(=O)=O
InChIInChI=1S/C9H21NO6S6/c1-20(11,12)17-7-4-10(5-8-18-21(2,13)14)6-9-19-22(3,15)16/h4-9H2,1-3H3
InChIKeyDRDALISDKOEUEO-UHFFFAOYSA-N
MW431.67 g/mol
LogP0.37
Rot. Bonds12

About 2-methylsulfonylsulfanyl-N,N-bis(2-methylsulfonylsulfanylethyl)ethanamine

2-methylsulfonylsulfanyl-N,N-bis(2-methylsulfonylsulfanylethyl)ethanamine (PubChem CID 590503) has the molecular formula C9H21NO6S6 and a molecular weight of 431.67 g/mol. Its IUPAC name is 2-methylsulfonylsulfanyl-N,N-bis(2-methylsulfonylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name2-methylsulfonylsulfanyl-N,N-bis(2-methylsulfonylsulfanylethyl)ethanamine
PubChem CID590503
Molecular FormulaC9H21NO6S6
Molecular Weight431.67 g/mol
Exact Mass430.97
IUPAC Name2-methylsulfonylsulfanyl-N,N-bis(2-methylsulfonylsulfanylethyl)ethanamine
SMILESCS(=O)(=O)SCCN(CCSS(C)(=O)=O)CCSS(C)(=O)=O
InChIInChI=1S/C9H21NO6S6/c1-20(11,12)17-7-4-10(5-8-18-21(2,13)14)6-9-19-22(3,15)16/h4-9H2,1-3H3
InChIKeyDRDALISDKOEUEO-UHFFFAOYSA-N
XLogP0.37
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.67
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylsulfanyl-N,N-bis(2-methylsulfonylsulfanylethyl)ethanamine?
The IUPAC name of 2-methylsulfonylsulfanyl-N,N-bis(2-methylsulfonylsulfanylethyl)ethanamine (CID 590503) is 2-methylsulfonylsulfanyl-N,N-bis(2-methylsulfonylsulfanylethyl)ethanamine.
What is the SMILES notation for 2-methylsulfonylsulfanyl-N,N-bis(2-methylsulfonylsulfanylethyl)ethanamine?
The canonical SMILES for 2-methylsulfonylsulfanyl-N,N-bis(2-methylsulfonylsulfanylethyl)ethanamine is CS(=O)(=O)SCCN(CCSS(C)(=O)=O)CCSS(C)(=O)=O.
What is the InChIKey of 2-methylsulfonylsulfanyl-N,N-bis(2-methylsulfonylsulfanylethyl)ethanamine?
The InChIKey is DRDALISDKOEUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO6S6/c1-20(11,12)17-7-4-10(5-8-18-21(2,13)14)6-9-19-22(3,15)16/h4-9H2,1-3H3.
What are the key properties of 2-methylsulfonylsulfanyl-N,N-bis(2-methylsulfonylsulfanylethyl)ethanamine?
2-methylsulfonylsulfanyl-N,N-bis(2-methylsulfonylsulfanylethyl)ethanamine has a molecular weight of 431.67 g/mol, XLogP of 0.37, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylsulfanyl-N,N-bis(2-methylsulfonylsulfanylethyl)ethanamine is sourced from PubChem (CID 590503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).