2-(2-methylpropyl)-1,1-dioxothiazinan-3-one

C8H15NO3S — CID 58799872

IUPAC2-(2-methylpropyl)-1,1-dioxothiazinan-3-one
SMILESCC(C)CN1C(=O)CCCS1(=O)=O
InChIInChI=1S/C8H15NO3S/c1-7(2)6-9-8(10)4-3-5-13(9,11)12/h7H,3-6H2,1-2H3
InChIKeyCRLIYWBKJCDCNU-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.59
Rot. Bonds2

About 2-(2-methylpropyl)-1,1-dioxothiazinan-3-one

2-(2-methylpropyl)-1,1-dioxothiazinan-3-one (PubChem CID 58799872) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1,1-dioxothiazinan-3-one.

Molecular Properties

Compound Name2-(2-methylpropyl)-1,1-dioxothiazinan-3-one
PubChem CID58799872
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name2-(2-methylpropyl)-1,1-dioxothiazinan-3-one
SMILESCC(C)CN1C(=O)CCCS1(=O)=O
InChIInChI=1S/C8H15NO3S/c1-7(2)6-9-8(10)4-3-5-13(9,11)12/h7H,3-6H2,1-2H3
InChIKeyCRLIYWBKJCDCNU-UHFFFAOYSA-N
XLogP0.59
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1,1-dioxothiazinan-3-one?
The IUPAC name of 2-(2-methylpropyl)-1,1-dioxothiazinan-3-one (CID 58799872) is 2-(2-methylpropyl)-1,1-dioxothiazinan-3-one.
What is the SMILES notation for 2-(2-methylpropyl)-1,1-dioxothiazinan-3-one?
The canonical SMILES for 2-(2-methylpropyl)-1,1-dioxothiazinan-3-one is CC(C)CN1C(=O)CCCS1(=O)=O.
What is the InChIKey of 2-(2-methylpropyl)-1,1-dioxothiazinan-3-one?
The InChIKey is CRLIYWBKJCDCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-7(2)6-9-8(10)4-3-5-13(9,11)12/h7H,3-6H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-1,1-dioxothiazinan-3-one?
2-(2-methylpropyl)-1,1-dioxothiazinan-3-one has a molecular weight of 205.28 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1,1-dioxothiazinan-3-one is sourced from PubChem (CID 58799872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).