methyl 3-methylsulfanylpropane-1-sulfonate

C5H12O3S2 — CID 139456844

IUPACmethyl 3-methylsulfanylpropane-1-sulfonate
SMILESCOS(=O)(=O)CCCSC
InChIInChI=1S/C5H12O3S2/c1-8-10(6,7)5-3-4-9-2/h3-5H2,1-2H3
InChIKeyQTZZQTTUUNSFAS-UHFFFAOYSA-N
MW184.28 g/mol
LogP0.72
Rot. Bonds5

About methyl 3-methylsulfanylpropane-1-sulfonate

methyl 3-methylsulfanylpropane-1-sulfonate (PubChem CID 139456844) has the molecular formula C5H12O3S2 and a molecular weight of 184.28 g/mol. Its IUPAC name is methyl 3-methylsulfanylpropane-1-sulfonate.

Molecular Properties

Compound Namemethyl 3-methylsulfanylpropane-1-sulfonate
PubChem CID139456844
Molecular FormulaC5H12O3S2
Molecular Weight184.28 g/mol
Exact Mass184.02
IUPAC Namemethyl 3-methylsulfanylpropane-1-sulfonate
SMILESCOS(=O)(=O)CCCSC
InChIInChI=1S/C5H12O3S2/c1-8-10(6,7)5-3-4-9-2/h3-5H2,1-2H3
InChIKeyQTZZQTTUUNSFAS-UHFFFAOYSA-N
XLogP0.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methylsulfanylpropane-1-sulfonate?
The IUPAC name of methyl 3-methylsulfanylpropane-1-sulfonate (CID 139456844) is methyl 3-methylsulfanylpropane-1-sulfonate.
What is the SMILES notation for methyl 3-methylsulfanylpropane-1-sulfonate?
The canonical SMILES for methyl 3-methylsulfanylpropane-1-sulfonate is COS(=O)(=O)CCCSC.
What is the InChIKey of methyl 3-methylsulfanylpropane-1-sulfonate?
The InChIKey is QTZZQTTUUNSFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S2/c1-8-10(6,7)5-3-4-9-2/h3-5H2,1-2H3.
What are the key properties of methyl 3-methylsulfanylpropane-1-sulfonate?
methyl 3-methylsulfanylpropane-1-sulfonate has a molecular weight of 184.28 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylsulfanylpropane-1-sulfonate is sourced from PubChem (CID 139456844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).