1-[2-(benzenesulfinyl)ethyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea

C17H24N2O3S — CID 71874156

IUPAC1-[2-(benzenesulfinyl)ethyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea
SMILESCC1(C)C(NC(=O)NCCS(=O)c2ccccc2)C2CCOC21
InChIInChI=1S/C17H24N2O3S/c1-17(2)14(13-8-10-22-15(13)17)19-16(20)18-9-11-23(21)12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3,(H2,18,19,20)
InChIKeyCFKKXYLEVIZDQX-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.91
Rot. Bonds5

About 1-[2-(benzenesulfinyl)ethyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea

1-[2-(benzenesulfinyl)ethyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea (PubChem CID 71874156) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-[2-(benzenesulfinyl)ethyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea.

Molecular Properties

Compound Name1-[2-(benzenesulfinyl)ethyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea
PubChem CID71874156
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name1-[2-(benzenesulfinyl)ethyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea
SMILESCC1(C)C(NC(=O)NCCS(=O)c2ccccc2)C2CCOC21
InChIInChI=1S/C17H24N2O3S/c1-17(2)14(13-8-10-22-15(13)17)19-16(20)18-9-11-23(21)12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3,(H2,18,19,20)
InChIKeyCFKKXYLEVIZDQX-UHFFFAOYSA-N
XLogP1.91
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfinyl)ethyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea?
The IUPAC name of 1-[2-(benzenesulfinyl)ethyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea (CID 71874156) is 1-[2-(benzenesulfinyl)ethyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea.
What is the SMILES notation for 1-[2-(benzenesulfinyl)ethyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea?
The canonical SMILES for 1-[2-(benzenesulfinyl)ethyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea is CC1(C)C(NC(=O)NCCS(=O)c2ccccc2)C2CCOC21.
What is the InChIKey of 1-[2-(benzenesulfinyl)ethyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea?
The InChIKey is CFKKXYLEVIZDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-17(2)14(13-8-10-22-15(13)17)19-16(20)18-9-11-23(21)12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[2-(benzenesulfinyl)ethyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea?
1-[2-(benzenesulfinyl)ethyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea has a molecular weight of 336.46 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfinyl)ethyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea is sourced from PubChem (CID 71874156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).