1-methylsulfinyl-1-methylsulfonyltridecane

C15H32O3S2 — CID 134878680

IUPAC1-methylsulfinyl-1-methylsulfonyltridecane
SMILESCCCCCCCCCCCCC(S(C)=O)S(C)(=O)=O
InChIInChI=1S/C15H32O3S2/c1-4-5-6-7-8-9-10-11-12-13-14-15(19(2)16)20(3,17)18/h15H,4-14H2,1-3H3
InChIKeyONVFFGPZRZVLMX-UHFFFAOYSA-N
MW324.55 g/mol
LogP4.05
Rot. Bonds13

About 1-methylsulfinyl-1-methylsulfonyltridecane

1-methylsulfinyl-1-methylsulfonyltridecane (PubChem CID 134878680) has the molecular formula C15H32O3S2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 1-methylsulfinyl-1-methylsulfonyltridecane.

Molecular Properties

Compound Name1-methylsulfinyl-1-methylsulfonyltridecane
PubChem CID134878680
Molecular FormulaC15H32O3S2
Molecular Weight324.55 g/mol
Exact Mass324.18
IUPAC Name1-methylsulfinyl-1-methylsulfonyltridecane
SMILESCCCCCCCCCCCCC(S(C)=O)S(C)(=O)=O
InChIInChI=1S/C15H32O3S2/c1-4-5-6-7-8-9-10-11-12-13-14-15(19(2)16)20(3,17)18/h15H,4-14H2,1-3H3
InChIKeyONVFFGPZRZVLMX-UHFFFAOYSA-N
XLogP4.05
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.55
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfonyloctane
CID 121274607
heptane;methylsulfonylmethane
CID 176706405
3-methylsulfinyloctane
CID 90756685
dodecane-3,4-disulfonic acid
CID 90992683
2-methylsulfonylpentadecan-3-ol
CID 115789539
methyl tridecane-6-sulfinate
CID 134426825
CID 87890196
CID 87890196
7-(3-methylsulfonylpropyl)tridecane
CID 134251360
heptatriacontan-19-yl methanesulfonate
CID 59202246
nonacosan-11-yl methanesulfonate
CID 162497235
2-methylsulfinylheptanal
CID 88829548
lithium;octane;sulfite
CID 122668940

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfinyl-1-methylsulfonyltridecane?
The IUPAC name of 1-methylsulfinyl-1-methylsulfonyltridecane (CID 134878680) is 1-methylsulfinyl-1-methylsulfonyltridecane.
What is the SMILES notation for 1-methylsulfinyl-1-methylsulfonyltridecane?
The canonical SMILES for 1-methylsulfinyl-1-methylsulfonyltridecane is CCCCCCCCCCCCC(S(C)=O)S(C)(=O)=O.
What is the InChIKey of 1-methylsulfinyl-1-methylsulfonyltridecane?
The InChIKey is ONVFFGPZRZVLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O3S2/c1-4-5-6-7-8-9-10-11-12-13-14-15(19(2)16)20(3,17)18/h15H,4-14H2,1-3H3.
What are the key properties of 1-methylsulfinyl-1-methylsulfonyltridecane?
1-methylsulfinyl-1-methylsulfonyltridecane has a molecular weight of 324.55 g/mol, XLogP of 4.05, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfinyl-1-methylsulfonyltridecane is sourced from PubChem (CID 134878680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).