2-sulfanylpropane-1-sulfonic acid

C3H8O3S2 — CID 14389616

IUPAC2-sulfanylpropane-1-sulfonic acid
SMILESCC(S)CS(=O)(=O)O
InChIInChI=1S/C3H8O3S2/c1-3(7)2-8(4,5)6/h3,7H,2H2,1H3,(H,4,5,6)
InChIKeyNQAAZYRPQDGORT-UHFFFAOYSA-N
MW156.23 g/mol
LogP0.19
Rot. Bonds2

About 2-sulfanylpropane-1-sulfonic acid

2-sulfanylpropane-1-sulfonic acid (PubChem CID 14389616) has the molecular formula C3H8O3S2 and a molecular weight of 156.23 g/mol. Its IUPAC name is 2-sulfanylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-sulfanylpropane-1-sulfonic acid
PubChem CID14389616
Molecular FormulaC3H8O3S2
Molecular Weight156.23 g/mol
Exact Mass155.99
IUPAC Name2-sulfanylpropane-1-sulfonic acid
SMILESCC(S)CS(=O)(=O)O
InChIInChI=1S/C3H8O3S2/c1-3(7)2-8(4,5)6/h3,7H,2H2,1H3,(H,4,5,6)
InChIKeyNQAAZYRPQDGORT-UHFFFAOYSA-N
XLogP0.19
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2,3-bis(sulfanyl)butane-1-sulfonic acid
CID 18953174
CID 87204647
CID 87204647
methanamine;2-methylpropane-1-sulfonic acid
CID 172748561
2-methyl-3-oxobutane-1-sulfonic acid
CID 174550329
2-trihydroxysilylpropane-1-sulfonic acid
CID 87750913
3-bromo-2-methylpropane-1-sulfonic acid
CID 173458122
2-methylbutane-1-sulfonic acid;yttrium
CID 59092791
pentane-1,2,3,4-tetrasulfonic acid
CID 175548897
2-amino-3-hydroxybutane-1-sulfonic acid
CID 15294686
2-methylbutane-1,4-disulfonic acid
CID 23460781
sodium 2-methyl-3-sulfopropan-1-olate
CID 141285329
methanesulfonic acid;1-sulfanylethanol
CID 174795676

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylpropane-1-sulfonic acid?
The IUPAC name of 2-sulfanylpropane-1-sulfonic acid (CID 14389616) is 2-sulfanylpropane-1-sulfonic acid.
What is the SMILES notation for 2-sulfanylpropane-1-sulfonic acid?
The canonical SMILES for 2-sulfanylpropane-1-sulfonic acid is CC(S)CS(=O)(=O)O.
What is the InChIKey of 2-sulfanylpropane-1-sulfonic acid?
The InChIKey is NQAAZYRPQDGORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3S2/c1-3(7)2-8(4,5)6/h3,7H,2H2,1H3,(H,4,5,6).
What are the key properties of 2-sulfanylpropane-1-sulfonic acid?
2-sulfanylpropane-1-sulfonic acid has a molecular weight of 156.23 g/mol, XLogP of 0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylpropane-1-sulfonic acid is sourced from PubChem (CID 14389616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).