1-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-methylsulfonylurea

C9H20N2O4S — CID 134195371

IUPAC1-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-methylsulfonylurea
SMILESCC(C)(C)OCCCNC(=O)NS(C)(=O)=O
InChIInChI=1S/C9H20N2O4S/c1-9(2,3)15-7-5-6-10-8(12)11-16(4,13)14/h5-7H2,1-4H3,(H2,10,11,12)
InChIKeyVNVHQQLSMMUSKS-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.45
Rot. Bonds5

About 1-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-methylsulfonylurea

1-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-methylsulfonylurea (PubChem CID 134195371) has the molecular formula C9H20N2O4S and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-methylsulfonylurea.

Molecular Properties

Compound Name1-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-methylsulfonylurea
PubChem CID134195371
Molecular FormulaC9H20N2O4S
Molecular Weight252.34 g/mol
Exact Mass252.11
IUPAC Name1-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-methylsulfonylurea
SMILESCC(C)(C)OCCCNC(=O)NS(C)(=O)=O
InChIInChI=1S/C9H20N2O4S/c1-9(2,3)15-7-5-6-10-8(12)11-16(4,13)14/h5-7H2,1-4H3,(H2,10,11,12)
InChIKeyVNVHQQLSMMUSKS-UHFFFAOYSA-N
XLogP0.45
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-dodecyl-3-methylsulfonylurea
CID 87913843
2-[(2-methylpropan-2-yl)oxy]-N-methylsulfonylacetamide
CID 58895987
2-amino-N-[2-[3-[(2-methylpropan-2-yl)oxy]propylamino]-2-oxoethyl]acetamide
CID 147267401
N-[2-[(2-methylpropan-2-yl)oxy]ethyl]acetamide
CID 54494115
2-(3-ethylsulfonylpropoxy)-2-methylpropane
CID 157310834
2-[(2-methylpropan-2-yl)oxy]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]acetamide
CID 134170006
6-[(2-methylpropan-2-yl)oxy]-N-(6-oxohexyl)hexanamide
CID 126707815
3-(4,4-dimethylpentylcarbamoylamino)propyl nitrate
CID 173489250
2-[(2-methylpropan-2-yl)oxy]-N-(2-methylsulfonylethyl)acetamide
CID 112605102
2-methyl-2-(2-methylsulfonylethoxy)propane
CID 89144849
3,3-dimethyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]butanamide
CID 155613017
S-methyl N-[2-[(2-methylpropan-2-yl)oxy]ethyl]carbamothioate
CID 139518855

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-methylsulfonylurea?
The IUPAC name of 1-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-methylsulfonylurea (CID 134195371) is 1-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-methylsulfonylurea.
What is the SMILES notation for 1-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-methylsulfonylurea?
The canonical SMILES for 1-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-methylsulfonylurea is CC(C)(C)OCCCNC(=O)NS(C)(=O)=O.
What is the InChIKey of 1-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-methylsulfonylurea?
The InChIKey is VNVHQQLSMMUSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O4S/c1-9(2,3)15-7-5-6-10-8(12)11-16(4,13)14/h5-7H2,1-4H3,(H2,10,11,12).
What are the key properties of 1-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-methylsulfonylurea?
1-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-methylsulfonylurea has a molecular weight of 252.34 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-methylsulfonylurea is sourced from PubChem (CID 134195371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).