2-ethyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one;hydrate

C10H20N2O2S — CID 174160296

IUPAC2-ethyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one;hydrate
SMILESCCC1SC2(CCN(C)CC2)NC1=O.O
InChIInChI=1S/C10H18N2OS.H2O/c1-3-8-9(13)11-10(14-8)4-6-12(2)7-5-10;/h8H,3-7H2,1-2H3,(H,11,13);1H2
InChIKeyKBNKMWPLJTXISG-UHFFFAOYSA-N
MW232.35 g/mol
LogP0.23
Rot. Bonds1

About 2-ethyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one;hydrate

2-ethyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one;hydrate (PubChem CID 174160296) has the molecular formula C10H20N2O2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 2-ethyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one;hydrate.

Molecular Properties

Compound Name2-ethyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one;hydrate
PubChem CID174160296
Molecular FormulaC10H20N2O2S
Molecular Weight232.35 g/mol
Exact Mass232.12
IUPAC Name2-ethyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one;hydrate
SMILESCCC1SC2(CCN(C)CC2)NC1=O.O
InChIInChI=1S/C10H18N2OS.H2O/c1-3-8-9(13)11-10(14-8)4-6-12(2)7-5-10;/h8H,3-7H2,1-2H3,(H,11,13);1H2
InChIKeyKBNKMWPLJTXISG-UHFFFAOYSA-N
XLogP0.23
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one;hydrate?
The IUPAC name of 2-ethyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one;hydrate (CID 174160296) is 2-ethyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one;hydrate.
What is the SMILES notation for 2-ethyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one;hydrate?
The canonical SMILES for 2-ethyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one;hydrate is CCC1SC2(CCN(C)CC2)NC1=O.O.
What is the InChIKey of 2-ethyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one;hydrate?
The InChIKey is KBNKMWPLJTXISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS.H2O/c1-3-8-9(13)11-10(14-8)4-6-12(2)7-5-10;/h8H,3-7H2,1-2H3,(H,11,13);1H2.
What are the key properties of 2-ethyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one;hydrate?
2-ethyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one;hydrate has a molecular weight of 232.35 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one;hydrate is sourced from PubChem (CID 174160296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).