11-[(S)-methylsulfinyl]undecylurea

C13H28N2O2S — CID 162966467

IUPAC11-[(S)-methylsulfinyl]undecylurea
SMILESC[S@](=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)/t18-/m0/s1
InChIKeyPWRFVWHPHARKTM-SFHVURJKSA-N
MW276.45 g/mol
LogP2.54
Rot. Bonds12

About 11-[(S)-methylsulfinyl]undecylurea

11-[(S)-methylsulfinyl]undecylurea (PubChem CID 162966467) has the molecular formula C13H28N2O2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 11-[(S)-methylsulfinyl]undecylurea.

Molecular Properties

Compound Name11-[(S)-methylsulfinyl]undecylurea
PubChem CID162966467
Molecular FormulaC13H28N2O2S
Molecular Weight276.45 g/mol
Exact Mass276.19
IUPAC Name11-[(S)-methylsulfinyl]undecylurea
SMILESC[S@](=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)/t18-/m0/s1
InChIKeyPWRFVWHPHARKTM-SFHVURJKSA-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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Related Compounds

Urea, N-isopropyl-N'-(6-methylsulfinylhexyl)-
CID 541448
Urea, N,N'-bis[6-(methylsulfinyl)hexyl]-, (+/-)-
CID 605319
N-(11-methylsulfinylundecyl)urea
CID 11129563
6-methylsulfinyl-6'-methylthio-N,N'-di-n-hexylurea
CID 13961630
N-isopropyl-N'-(7-methylsulfinyl-n-heptyl)urea
CID 15380343
N,N'-(6-methylsulfinylhexyl)urea
CID 1801412
1-[6-[(S)-methylsulfinyl]hexyl]-3-[6-[(R)-methylsulfinyl]hexyl]urea
CID 162909052
6-[(S)-methylsulfinyl]hexylurea
CID 163190620
N-(12-thiatridecyl)urea
CID 15934919
1-Cyclohexyl-3-(2-methylsulfinylethyl)urea
CID 56793075
N-isopropyl-N'-(7-methylsulfonylheptyl)urea
CID 129819404
1,3-Bis(11-methylsulfinylundecyl)urea
CID 15934921

Frequently Asked Questions

What is the IUPAC name of 11-[(S)-methylsulfinyl]undecylurea?
The IUPAC name of 11-[(S)-methylsulfinyl]undecylurea (CID 162966467) is 11-[(S)-methylsulfinyl]undecylurea.
What is the SMILES notation for 11-[(S)-methylsulfinyl]undecylurea?
The canonical SMILES for 11-[(S)-methylsulfinyl]undecylurea is C[S@](=O)CCCCCCCCCCCNC(N)=O.
What is the InChIKey of 11-[(S)-methylsulfinyl]undecylurea?
The InChIKey is PWRFVWHPHARKTM-SFHVURJKSA-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)/t18-/m0/s1.
What are the key properties of 11-[(S)-methylsulfinyl]undecylurea?
11-[(S)-methylsulfinyl]undecylurea 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-[(S)-methylsulfinyl]undecylurea is sourced from PubChem (CID 162966467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).