3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propan-2-yl-1,3-diazinane-2,4-dione

C13H22N2O4S — CID 166178565

IUPAC3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propan-2-yl-1,3-diazinane-2,4-dione
SMILESCC(C)N1CCC(=O)N(CC2(CS(C)(=O)=O)CC2)C1=O
InChIInChI=1S/C13H22N2O4S/c1-10(2)14-7-4-11(16)15(12(14)17)8-13(5-6-13)9-20(3,18)19/h10H,4-9H2,1-3H3
InChIKeyDTYZXHOVNHGTTN-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.87
Rot. Bonds5

About 3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propan-2-yl-1,3-diazinane-2,4-dione

3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propan-2-yl-1,3-diazinane-2,4-dione (PubChem CID 166178565) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propan-2-yl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propan-2-yl-1,3-diazinane-2,4-dione
PubChem CID166178565
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propan-2-yl-1,3-diazinane-2,4-dione
SMILESCC(C)N1CCC(=O)N(CC2(CS(C)(=O)=O)CC2)C1=O
InChIInChI=1S/C13H22N2O4S/c1-10(2)14-7-4-11(16)15(12(14)17)8-13(5-6-13)9-20(3,18)19/h10H,4-9H2,1-3H3
InChIKeyDTYZXHOVNHGTTN-UHFFFAOYSA-N
XLogP0.87
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propan-2-yl-1,3-diazinane-2,4-dione?
The IUPAC name of 3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propan-2-yl-1,3-diazinane-2,4-dione (CID 166178565) is 3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propan-2-yl-1,3-diazinane-2,4-dione.
What is the SMILES notation for 3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propan-2-yl-1,3-diazinane-2,4-dione?
The canonical SMILES for 3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propan-2-yl-1,3-diazinane-2,4-dione is CC(C)N1CCC(=O)N(CC2(CS(C)(=O)=O)CC2)C1=O.
What is the InChIKey of 3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propan-2-yl-1,3-diazinane-2,4-dione?
The InChIKey is DTYZXHOVNHGTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-10(2)14-7-4-11(16)15(12(14)17)8-13(5-6-13)9-20(3,18)19/h10H,4-9H2,1-3H3.
What are the key properties of 3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propan-2-yl-1,3-diazinane-2,4-dione?
3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propan-2-yl-1,3-diazinane-2,4-dione has a molecular weight of 302.40 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-propan-2-yl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 166178565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).