1-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-diazinan-2-one

C9H18N2O2S — CID 106305088

IUPAC1-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-diazinan-2-one
SMILESO=C1NCCCN1CCSCCCO
InChIInChI=1S/C9H18N2O2S/c12-6-2-7-14-8-5-11-4-1-3-10-9(11)13/h12H,1-8H2,(H,10,13)
InChIKeyMNNPLXIQLXERRP-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.52
Rot. Bonds6

About 1-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-diazinan-2-one

1-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-diazinan-2-one (PubChem CID 106305088) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 1-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-diazinan-2-one
PubChem CID106305088
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name1-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-diazinan-2-one
SMILESO=C1NCCCN1CCSCCCO
InChIInChI=1S/C9H18N2O2S/c12-6-2-7-14-8-5-11-4-1-3-10-9(11)13/h12H,1-8H2,(H,10,13)
InChIKeyMNNPLXIQLXERRP-UHFFFAOYSA-N
XLogP0.52
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-diazinan-2-one?
The IUPAC name of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-diazinan-2-one (CID 106305088) is 1-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-diazinan-2-one is O=C1NCCCN1CCSCCCO.
What is the InChIKey of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-diazinan-2-one?
The InChIKey is MNNPLXIQLXERRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c12-6-2-7-14-8-5-11-4-1-3-10-9(11)13/h12H,1-8H2,(H,10,13).
What are the key properties of 1-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-diazinan-2-one?
1-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-diazinan-2-one has a molecular weight of 218.32 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-diazinan-2-one is sourced from PubChem (CID 106305088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).