2-methyl-2-sulfanylpropane-1-sulfonate

C4H9O3S2- — CID 140801867

IUPAC2-methyl-2-sulfanylpropane-1-sulfonate
SMILESCC(C)(S)CS(=O)(=O)[O-]
InChIInChI=1S/C4H10O3S2/c1-4(2,8)3-9(5,6)7/h8H,3H2,1-2H3,(H,5,6,7)/p-1
InChIKeyAEQDJEZRKIWLQE-UHFFFAOYSA-M
MW169.25 g/mol
LogP0.24
Rot. Bonds2

About 2-methyl-2-sulfanylpropane-1-sulfonate

2-methyl-2-sulfanylpropane-1-sulfonate (PubChem CID 140801867) has the molecular formula C4H9O3S2- and a molecular weight of 169.25 g/mol. Its IUPAC name is 2-methyl-2-sulfanylpropane-1-sulfonate.

Molecular Properties

Compound Name2-methyl-2-sulfanylpropane-1-sulfonate
PubChem CID140801867
Molecular FormulaC4H9O3S2-
Molecular Weight169.25 g/mol
Exact Mass169.00
IUPAC Name2-methyl-2-sulfanylpropane-1-sulfonate
SMILESCC(C)(S)CS(=O)(=O)[O-]
InChIInChI=1S/C4H10O3S2/c1-4(2,8)3-9(5,6)7/h8H,3H2,1-2H3,(H,5,6,7)/p-1
InChIKeyAEQDJEZRKIWLQE-UHFFFAOYSA-M
XLogP0.24
TPSA57.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

trisodium;2-methyl-2-(sulfonatomethyl)propane-1,3-disulfonate
CID 59771548
lithium 2-chloro-2-hydroxypropane-1-sulfonate
CID 172700997
potassium 2,2,4,4-tetrafluoropentane-1-sulfonate
CID 145140204
sodium 2,2,4,4-tetrafluoropentane-1-sulfonate
CID 145140205
copper(1+);ethanesulfonate
CID 175365539
ethanesulfonate;ruthenium(3+)
CID 139771626
tetraethylazanium;2,2,3,3-tetrafluorobutane-1-sulfonate
CID 145140201
zinc bis(1,1-bis(sulfanyl)propane-1-sulfonate)
CID 174835793
2-methyl-2-prop-2-enoyloxypropane-1-sulfonate
CID 167346440
sodium;ethanesulfonate;hydrate
CID 23680479
3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propane-1-sulfonate
CID 59445695
trisodium;tris((tert-butylamino)methanesulfonate)
CID 141165916

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-sulfanylpropane-1-sulfonate?
The IUPAC name of 2-methyl-2-sulfanylpropane-1-sulfonate (CID 140801867) is 2-methyl-2-sulfanylpropane-1-sulfonate.
What is the SMILES notation for 2-methyl-2-sulfanylpropane-1-sulfonate?
The canonical SMILES for 2-methyl-2-sulfanylpropane-1-sulfonate is CC(C)(S)CS(=O)(=O)[O-].
What is the InChIKey of 2-methyl-2-sulfanylpropane-1-sulfonate?
The InChIKey is AEQDJEZRKIWLQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10O3S2/c1-4(2,8)3-9(5,6)7/h8H,3H2,1-2H3,(H,5,6,7)/p-1.
What are the key properties of 2-methyl-2-sulfanylpropane-1-sulfonate?
2-methyl-2-sulfanylpropane-1-sulfonate has a molecular weight of 169.25 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-sulfanylpropane-1-sulfonate is sourced from PubChem (CID 140801867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).