3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]propane-1-sulfonic acid

C12H30O4S3 — CID 130427062

IUPAC3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]propane-1-sulfonic acid
SMILESCS(C)(C)CS(C)(C)CCCOCCCS(=O)(=O)O
InChIInChI=1S/C12H30O4S3/c1-17(2,3)12-18(4,5)10-6-8-16-9-7-11-19(13,14)15/h6-12H2,1-5H3,(H,13,14,15)
InChIKeyKBRSGZODTOKQIB-UHFFFAOYSA-N
MW334.57 g/mol
LogP2.39
Rot. Bonds10

About 3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]propane-1-sulfonic acid

3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]propane-1-sulfonic acid (PubChem CID 130427062) has the molecular formula C12H30O4S3 and a molecular weight of 334.57 g/mol. Its IUPAC name is 3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]propane-1-sulfonic acid
PubChem CID130427062
Molecular FormulaC12H30O4S3
Molecular Weight334.57 g/mol
Exact Mass334.13
IUPAC Name3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]propane-1-sulfonic acid
SMILESCS(C)(C)CS(C)(C)CCCOCCCS(=O)(=O)O
InChIInChI=1S/C12H30O4S3/c1-17(2,3)12-18(4,5)10-6-8-16-9-7-11-19(13,14)15/h6-12H2,1-5H3,(H,13,14,15)
InChIKeyKBRSGZODTOKQIB-UHFFFAOYSA-N
XLogP2.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.57
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]propane-1-sulfonic acid (CID 130427062) is 3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]propane-1-sulfonic acid is CS(C)(C)CS(C)(C)CCCOCCCS(=O)(=O)O.
What is the InChIKey of 3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]propane-1-sulfonic acid?
The InChIKey is KBRSGZODTOKQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H30O4S3/c1-17(2,3)12-18(4,5)10-6-8-16-9-7-11-19(13,14)15/h6-12H2,1-5H3,(H,13,14,15).
What are the key properties of 3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]propane-1-sulfonic acid?
3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]propane-1-sulfonic acid has a molecular weight of 334.57 g/mol, XLogP of 2.39, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]propane-1-sulfonic acid is sourced from PubChem (CID 130427062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).