3-methylsulfanylpropyl methanesulfonate

C5H12O3S2 — CID 22931856

IUPAC3-methylsulfanylpropyl methanesulfonate
SMILESCSCCCOS(C)(=O)=O
InChIInChI=1S/C5H12O3S2/c1-9-5-3-4-8-10(2,6)7/h3-5H2,1-2H3
InChIKeyJJRYDZAYWWFTQA-UHFFFAOYSA-N
MW184.28 g/mol
LogP0.72
Rot. Bonds5

About 3-methylsulfanylpropyl methanesulfonate

3-methylsulfanylpropyl methanesulfonate (PubChem CID 22931856) has the molecular formula C5H12O3S2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3-methylsulfanylpropyl methanesulfonate.

Molecular Properties

Compound Name3-methylsulfanylpropyl methanesulfonate
PubChem CID22931856
Molecular FormulaC5H12O3S2
Molecular Weight184.28 g/mol
Exact Mass184.02
IUPAC Name3-methylsulfanylpropyl methanesulfonate
SMILESCSCCCOS(C)(=O)=O
InChIInChI=1S/C5H12O3S2/c1-9-5-3-4-8-10(2,6)7/h3-5H2,1-2H3
InChIKeyJJRYDZAYWWFTQA-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 3-methylsulfanylpropyl methanesulfonate?
The IUPAC name of 3-methylsulfanylpropyl methanesulfonate (CID 22931856) is 3-methylsulfanylpropyl methanesulfonate.
What is the SMILES notation for 3-methylsulfanylpropyl methanesulfonate?
The canonical SMILES for 3-methylsulfanylpropyl methanesulfonate is CSCCCOS(C)(=O)=O.
What is the InChIKey of 3-methylsulfanylpropyl methanesulfonate?
The InChIKey is JJRYDZAYWWFTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S2/c1-9-5-3-4-8-10(2,6)7/h3-5H2,1-2H3.
What are the key properties of 3-methylsulfanylpropyl methanesulfonate?
3-methylsulfanylpropyl methanesulfonate 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 3-methylsulfanylpropyl methanesulfonate is sourced from PubChem (CID 22931856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).