6-[(S)-methylsulfinyl]hexylurea

C8H18N2O2S — CID 163190620

IUPAC6-[(S)-methylsulfinyl]hexylurea
SMILESC[S@](=O)CCCCCCNC(N)=O
InChIInChI=1S/C8H18N2O2S/c1-13(12)7-5-3-2-4-6-10-8(9)11/h2-7H2,1H3,(H3,9,10,11)/t13-/m0/s1
InChIKeyXBIHRHGPVYQHDQ-ZDUSSCGKSA-N
MW206.31 g/mol
LogP0.59
Rot. Bonds7

About 6-[(S)-methylsulfinyl]hexylurea

6-[(S)-methylsulfinyl]hexylurea (PubChem CID 163190620) has the molecular formula C8H18N2O2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 6-[(S)-methylsulfinyl]hexylurea.

Molecular Properties

Compound Name6-[(S)-methylsulfinyl]hexylurea
PubChem CID163190620
Molecular FormulaC8H18N2O2S
Molecular Weight206.31 g/mol
Exact Mass206.11
IUPAC Name6-[(S)-methylsulfinyl]hexylurea
SMILESC[S@](=O)CCCCCCNC(N)=O
InChIInChI=1S/C8H18N2O2S/c1-13(12)7-5-3-2-4-6-10-8(9)11/h2-7H2,1H3,(H3,9,10,11)/t13-/m0/s1
InChIKeyXBIHRHGPVYQHDQ-ZDUSSCGKSA-N
XLogP0.59
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 50.59
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
Urea, N-(1-methylethyl)-N'-[6-(methylthio)hexyl]-
CID 603726
Urea, N,N'-bis[6-(methylthio)hexyl]-
CID 620950
N-(12-thiatridecyl)urea
CID 15934919
1-Cyclohexyl-3-(2-methylsulfinylethyl)urea
CID 56793075
1-butyl-3-[[(2R)-1,1-dioxothiolan-2-yl]methyl]urea
CID 97027618

Frequently Asked Questions

What is the IUPAC name of 6-[(S)-methylsulfinyl]hexylurea?
The IUPAC name of 6-[(S)-methylsulfinyl]hexylurea (CID 163190620) is 6-[(S)-methylsulfinyl]hexylurea.
What is the SMILES notation for 6-[(S)-methylsulfinyl]hexylurea?
The canonical SMILES for 6-[(S)-methylsulfinyl]hexylurea is C[S@](=O)CCCCCCNC(N)=O.
What is the InChIKey of 6-[(S)-methylsulfinyl]hexylurea?
The InChIKey is XBIHRHGPVYQHDQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C8H18N2O2S/c1-13(12)7-5-3-2-4-6-10-8(9)11/h2-7H2,1H3,(H3,9,10,11)/t13-/m0/s1.
What are the key properties of 6-[(S)-methylsulfinyl]hexylurea?
6-[(S)-methylsulfinyl]hexylurea has a molecular weight of 206.31 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(S)-methylsulfinyl]hexylurea is sourced from PubChem (CID 163190620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).