1-(4-hydroxy-4,5-dimethyl-2-sulfanylidene-1,3-diazinan-5-yl)ethanone

C8H14N2O2S — CID 10867387

IUPAC1-(4-hydroxy-4,5-dimethyl-2-sulfanylidene-1,3-diazinan-5-yl)ethanone
SMILESCC(=O)C1(C)CNC(=S)NC1(C)O
InChIInChI=1S/C8H14N2O2S/c1-5(11)7(2)4-9-6(13)10-8(7,3)12/h12H,4H2,1-3H3,(H2,9,10,13)
InChIKeyRRTKIVNOJONSAV-UHFFFAOYSA-N
MW202.28 g/mol
LogP-0.23
Rot. Bonds1

About 1-(4-hydroxy-4,5-dimethyl-2-sulfanylidene-1,3-diazinan-5-yl)ethanone

1-(4-hydroxy-4,5-dimethyl-2-sulfanylidene-1,3-diazinan-5-yl)ethanone (PubChem CID 10867387) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 1-(4-hydroxy-4,5-dimethyl-2-sulfanylidene-1,3-diazinan-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-hydroxy-4,5-dimethyl-2-sulfanylidene-1,3-diazinan-5-yl)ethanone
PubChem CID10867387
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name1-(4-hydroxy-4,5-dimethyl-2-sulfanylidene-1,3-diazinan-5-yl)ethanone
SMILESCC(=O)C1(C)CNC(=S)NC1(C)O
InChIInChI=1S/C8H14N2O2S/c1-5(11)7(2)4-9-6(13)10-8(7,3)12/h12H,4H2,1-3H3,(H2,9,10,13)
InChIKeyRRTKIVNOJONSAV-UHFFFAOYSA-N
XLogP-0.23
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-4,5-dimethyl-2-sulfanylidene-1,3-diazinan-5-yl)ethanone?
The IUPAC name of 1-(4-hydroxy-4,5-dimethyl-2-sulfanylidene-1,3-diazinan-5-yl)ethanone (CID 10867387) is 1-(4-hydroxy-4,5-dimethyl-2-sulfanylidene-1,3-diazinan-5-yl)ethanone.
What is the SMILES notation for 1-(4-hydroxy-4,5-dimethyl-2-sulfanylidene-1,3-diazinan-5-yl)ethanone?
The canonical SMILES for 1-(4-hydroxy-4,5-dimethyl-2-sulfanylidene-1,3-diazinan-5-yl)ethanone is CC(=O)C1(C)CNC(=S)NC1(C)O.
What is the InChIKey of 1-(4-hydroxy-4,5-dimethyl-2-sulfanylidene-1,3-diazinan-5-yl)ethanone?
The InChIKey is RRTKIVNOJONSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S/c1-5(11)7(2)4-9-6(13)10-8(7,3)12/h12H,4H2,1-3H3,(H2,9,10,13).
What are the key properties of 1-(4-hydroxy-4,5-dimethyl-2-sulfanylidene-1,3-diazinan-5-yl)ethanone?
1-(4-hydroxy-4,5-dimethyl-2-sulfanylidene-1,3-diazinan-5-yl)ethanone has a molecular weight of 202.28 g/mol, XLogP of -0.23, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-4,5-dimethyl-2-sulfanylidene-1,3-diazinan-5-yl)ethanone is sourced from PubChem (CID 10867387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).