1-methylsulfonylsulfanyldodecane

C13H28O2S2 — CID 3666466

IUPAC1-methylsulfonylsulfanyldodecane
SMILESCCCCCCCCCCCCSS(C)(=O)=O
InChIInChI=1S/C13H28O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-16-17(2,14)15/h3-13H2,1-2H3
InChIKeySADBZHYHWAEDGJ-UHFFFAOYSA-N
MW280.50 g/mol
LogP4.60
Rot. Bonds12

About 1-methylsulfonylsulfanyldodecane

1-methylsulfonylsulfanyldodecane (PubChem CID 3666466) has the molecular formula C13H28O2S2 and a molecular weight of 280.50 g/mol. Its IUPAC name is 1-methylsulfonylsulfanyldodecane.

Molecular Properties

Compound Name1-methylsulfonylsulfanyldodecane
PubChem CID3666466
Molecular FormulaC13H28O2S2
Molecular Weight280.50 g/mol
Exact Mass280.15
IUPAC Name1-methylsulfonylsulfanyldodecane
SMILESCCCCCCCCCCCCSS(C)(=O)=O
InChIInChI=1S/C13H28O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-16-17(2,14)15/h3-13H2,1-2H3
InChIKeySADBZHYHWAEDGJ-UHFFFAOYSA-N
XLogP4.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.50
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methylsulfonylsulfanyldecane
CID 5225635
trihexyl(6-methylsulfonylsulfanylhexyl)azanium bromide
CID 57369205
trihexyl(3-methylsulfonylsulfanylpropyl)azanium bromide
CID 71752782
1-sulfosulfanyldodecane
CID 10357698
potassium 1-sulfonatosulfanyldodecane
CID 23710489
1-pentylsulfanylsulfonylhexane
CID 89211517
1-hexylsulfonylsulfanylhexane
CID 13183990
triethyl(6-methylsulfonylsulfanylhexyl)azanium bromide
CID 46783166
heptane;methylsulfonylmethane
CID 176706405
1,2-bis(methylsulfonylsulfanyl)ethane
CID 564320
sodium;benzene;1-sulfonatosulfanyldodecane
CID 174431754
tris(2-methylpropyl)-(6-methylsulfonylsulfanylhexyl)azanium
CID 4099917

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylsulfanyldodecane?
The IUPAC name of 1-methylsulfonylsulfanyldodecane (CID 3666466) is 1-methylsulfonylsulfanyldodecane.
What is the SMILES notation for 1-methylsulfonylsulfanyldodecane?
The canonical SMILES for 1-methylsulfonylsulfanyldodecane is CCCCCCCCCCCCSS(C)(=O)=O.
What is the InChIKey of 1-methylsulfonylsulfanyldodecane?
The InChIKey is SADBZHYHWAEDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-16-17(2,14)15/h3-13H2,1-2H3.
What are the key properties of 1-methylsulfonylsulfanyldodecane?
1-methylsulfonylsulfanyldodecane has a molecular weight of 280.50 g/mol, XLogP of 4.60, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylsulfanyldodecane is sourced from PubChem (CID 3666466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).