11-methylsulfinylundecylurea

C13H28N2O2S — CID 11129563

IUPAC11-methylsulfinylundecylurea
SMILESCS(=O)CCCCCCCCCCCNC(N)=O
InChIInChI=1S/C13H28N2O2S/c1-18(17)12-10-8-6-4-2-3-5-7-9-11-15-13(14)16/h2-12H2,1H3,(H3,14,15,16)
InChIKeyPWRFVWHPHARKTM-UHFFFAOYSA-N
MW276.45 g/mol
LogP2.54
Rot. Bonds12

About 11-methylsulfinylundecylurea

11-methylsulfinylundecylurea (PubChem CID 11129563) has the molecular formula C13H28N2O2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 11-methylsulfinylundecylurea.

Molecular Properties

Compound Name11-methylsulfinylundecylurea
PubChem CID11129563
Molecular FormulaC13H28N2O2S
Molecular Weight276.45 g/mol
Exact Mass276.19
IUPAC Name11-methylsulfinylundecylurea
SMILESCS(=O)CCCCCCCCCCCNC(N)=O
InChIInChI=1S/C13H28N2O2S/c1-18(17)12-10-8-6-4-2-3-5-7-9-11-15-13(14)16/h2-12H2,1H3,(H3,14,15,16)
InChIKeyPWRFVWHPHARKTM-UHFFFAOYSA-N
XLogP2.54
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-methylsulfinylundecylurea?
The IUPAC name of 11-methylsulfinylundecylurea (CID 11129563) is 11-methylsulfinylundecylurea.
What is the SMILES notation for 11-methylsulfinylundecylurea?
The canonical SMILES for 11-methylsulfinylundecylurea is CS(=O)CCCCCCCCCCCNC(N)=O.
What is the InChIKey of 11-methylsulfinylundecylurea?
The InChIKey is PWRFVWHPHARKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S/c1-18(17)12-10-8-6-4-2-3-5-7-9-11-15-13(14)16/h2-12H2,1H3,(H3,14,15,16).
What are the key properties of 11-methylsulfinylundecylurea?
11-methylsulfinylundecylurea has a molecular weight of 276.45 g/mol, XLogP of 2.54, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methylsulfinylundecylurea is sourced from PubChem (CID 11129563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).