(6R)-6-benzyl-3-[(1,1-dioxothian-3-yl)methyl]-1,3-diazinane-2,4-dione

C17H22N2O4S — CID 167785452

IUPAC(6R)-6-benzyl-3-[(1,1-dioxothian-3-yl)methyl]-1,3-diazinane-2,4-dione
SMILESO=C1C[C@@H](Cc2ccccc2)NC(=O)N1CC1CCCS(=O)(=O)C1
InChIInChI=1S/C17H22N2O4S/c20-16-10-15(9-13-5-2-1-3-6-13)18-17(21)19(16)11-14-7-4-8-24(22,23)12-14/h1-3,5-6,14-15H,4,7-12H2,(H,18,21)/t14?,15-/m1/s1
InChIKeyMMNHOIWRQBJJKQ-YSSOQSIOSA-N
MW350.44 g/mol
LogP1.36
Rot. Bonds4

About (6R)-6-benzyl-3-[(1,1-dioxothian-3-yl)methyl]-1,3-diazinane-2,4-dione

(6R)-6-benzyl-3-[(1,1-dioxothian-3-yl)methyl]-1,3-diazinane-2,4-dione (PubChem CID 167785452) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is (6R)-6-benzyl-3-[(1,1-dioxothian-3-yl)methyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name(6R)-6-benzyl-3-[(1,1-dioxothian-3-yl)methyl]-1,3-diazinane-2,4-dione
PubChem CID167785452
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name(6R)-6-benzyl-3-[(1,1-dioxothian-3-yl)methyl]-1,3-diazinane-2,4-dione
SMILESO=C1C[C@@H](Cc2ccccc2)NC(=O)N1CC1CCCS(=O)(=O)C1
InChIInChI=1S/C17H22N2O4S/c20-16-10-15(9-13-5-2-1-3-6-13)18-17(21)19(16)11-14-7-4-8-24(22,23)12-14/h1-3,5-6,14-15H,4,7-12H2,(H,18,21)/t14?,15-/m1/s1
InChIKeyMMNHOIWRQBJJKQ-YSSOQSIOSA-N
XLogP1.36
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-benzyl-3-[(1,1-dioxothian-3-yl)methyl]-1,3-diazinane-2,4-dione?
The IUPAC name of (6R)-6-benzyl-3-[(1,1-dioxothian-3-yl)methyl]-1,3-diazinane-2,4-dione (CID 167785452) is (6R)-6-benzyl-3-[(1,1-dioxothian-3-yl)methyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for (6R)-6-benzyl-3-[(1,1-dioxothian-3-yl)methyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for (6R)-6-benzyl-3-[(1,1-dioxothian-3-yl)methyl]-1,3-diazinane-2,4-dione is O=C1C[C@@H](Cc2ccccc2)NC(=O)N1CC1CCCS(=O)(=O)C1.
What is the InChIKey of (6R)-6-benzyl-3-[(1,1-dioxothian-3-yl)methyl]-1,3-diazinane-2,4-dione?
The InChIKey is MMNHOIWRQBJJKQ-YSSOQSIOSA-N. The full InChI is InChI=1S/C17H22N2O4S/c20-16-10-15(9-13-5-2-1-3-6-13)18-17(21)19(16)11-14-7-4-8-24(22,23)12-14/h1-3,5-6,14-15H,4,7-12H2,(H,18,21)/t14?,15-/m1/s1.
What are the key properties of (6R)-6-benzyl-3-[(1,1-dioxothian-3-yl)methyl]-1,3-diazinane-2,4-dione?
(6R)-6-benzyl-3-[(1,1-dioxothian-3-yl)methyl]-1,3-diazinane-2,4-dione has a molecular weight of 350.44 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-benzyl-3-[(1,1-dioxothian-3-yl)methyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 167785452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).