2-methyl-1-(2-sulfonatosulfanylethylsulfonyl)propane

C6H13O5S3- — CID 3756173

IUPAC2-methyl-1-(2-sulfonatosulfanylethylsulfonyl)propane
SMILESCC(C)CS(=O)(=O)CCSS(=O)(=O)[O-]
InChIInChI=1S/C6H14O5S3/c1-6(2)5-13(7,8)4-3-12-14(9,10)11/h6H,3-5H2,1-2H3,(H,9,10,11)/p-1
InChIKeyMIAPKXNDRHXHDR-UHFFFAOYSA-M
MW261.37 g/mol
LogP0.25
Rot. Bonds6

About 2-methyl-1-(2-sulfonatosulfanylethylsulfonyl)propane

2-methyl-1-(2-sulfonatosulfanylethylsulfonyl)propane (PubChem CID 3756173) has the molecular formula C6H13O5S3- and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-methyl-1-(2-sulfonatosulfanylethylsulfonyl)propane.

Molecular Properties

Compound Name2-methyl-1-(2-sulfonatosulfanylethylsulfonyl)propane
PubChem CID3756173
Molecular FormulaC6H13O5S3-
Molecular Weight261.37 g/mol
Exact Mass260.99
IUPAC Name2-methyl-1-(2-sulfonatosulfanylethylsulfonyl)propane
SMILESCC(C)CS(=O)(=O)CCSS(=O)(=O)[O-]
InChIInChI=1S/C6H14O5S3/c1-6(2)5-13(7,8)4-3-12-14(9,10)11/h6H,3-5H2,1-2H3,(H,9,10,11)/p-1
InChIKeyMIAPKXNDRHXHDR-UHFFFAOYSA-M
XLogP0.25
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylpropylsulfonyl)ethanol
CID 22979545
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CID 43444510
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CID 43444502
potassium 1-sulfonatosulfanyldodecane
CID 23710489
N-[2-(2-methylpropylsulfonyl)ethyl]propan-2-amine
CID 64645030
1-chloro-5-(2-methylpropylsulfonyl)pentane
CID 43444500
1-bromo-9-(2-methylpropylsulfonyl)nonane
CID 105343521
N-[2-(2-methylpropylsulfonyl)ethyl]-2-methylsulfonylethanamine
CID 106512902
sodium;benzene;1-sulfonatosulfanyldodecane
CID 174431754
2,2-dimethyl-4-(2-methylpropylsulfonyl)butan-1-amine
CID 65257088
N-[2-(2-methylpropylsulfonyl)ethyl]hexan-1-amine
CID 106512908
1-(2,2-dimethoxyethylsulfonyl)-2-methylpropane
CID 66221977

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-sulfonatosulfanylethylsulfonyl)propane?
The IUPAC name of 2-methyl-1-(2-sulfonatosulfanylethylsulfonyl)propane (CID 3756173) is 2-methyl-1-(2-sulfonatosulfanylethylsulfonyl)propane.
What is the SMILES notation for 2-methyl-1-(2-sulfonatosulfanylethylsulfonyl)propane?
The canonical SMILES for 2-methyl-1-(2-sulfonatosulfanylethylsulfonyl)propane is CC(C)CS(=O)(=O)CCSS(=O)(=O)[O-].
What is the InChIKey of 2-methyl-1-(2-sulfonatosulfanylethylsulfonyl)propane?
The InChIKey is MIAPKXNDRHXHDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14O5S3/c1-6(2)5-13(7,8)4-3-12-14(9,10)11/h6H,3-5H2,1-2H3,(H,9,10,11)/p-1.
What are the key properties of 2-methyl-1-(2-sulfonatosulfanylethylsulfonyl)propane?
2-methyl-1-(2-sulfonatosulfanylethylsulfonyl)propane has a molecular weight of 261.37 g/mol, XLogP of 0.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-sulfonatosulfanylethylsulfonyl)propane is sourced from PubChem (CID 3756173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).