1-ethyl-3-[[4-(sulfanylmethyl)oxan-4-yl]methyl]imidazol-2-one

C12H20N2O2S — CID 80583000

IUPAC1-ethyl-3-[[4-(sulfanylmethyl)oxan-4-yl]methyl]imidazol-2-one
SMILESCCn1ccn(CC2(CS)CCOCC2)c1=O
InChIInChI=1S/C12H20N2O2S/c1-2-13-5-6-14(11(13)15)9-12(10-17)3-7-16-8-4-12/h5-6,17H,2-4,7-10H2,1H3
InChIKeyGZZZLJDQAYYPJG-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.40
Rot. Bonds4

About 1-ethyl-3-[[4-(sulfanylmethyl)oxan-4-yl]methyl]imidazol-2-one

1-ethyl-3-[[4-(sulfanylmethyl)oxan-4-yl]methyl]imidazol-2-one (PubChem CID 80583000) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-ethyl-3-[[4-(sulfanylmethyl)oxan-4-yl]methyl]imidazol-2-one.

Molecular Properties

Compound Name1-ethyl-3-[[4-(sulfanylmethyl)oxan-4-yl]methyl]imidazol-2-one
PubChem CID80583000
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name1-ethyl-3-[[4-(sulfanylmethyl)oxan-4-yl]methyl]imidazol-2-one
SMILESCCn1ccn(CC2(CS)CCOCC2)c1=O
InChIInChI=1S/C12H20N2O2S/c1-2-13-5-6-14(11(13)15)9-12(10-17)3-7-16-8-4-12/h5-6,17H,2-4,7-10H2,1H3
InChIKeyGZZZLJDQAYYPJG-UHFFFAOYSA-N
XLogP1.40
TPSA36.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-(sulfanylmethyl)oxan-4-yl]methyl]imidazol-2-one?
The IUPAC name of 1-ethyl-3-[[4-(sulfanylmethyl)oxan-4-yl]methyl]imidazol-2-one (CID 80583000) is 1-ethyl-3-[[4-(sulfanylmethyl)oxan-4-yl]methyl]imidazol-2-one.
What is the SMILES notation for 1-ethyl-3-[[4-(sulfanylmethyl)oxan-4-yl]methyl]imidazol-2-one?
The canonical SMILES for 1-ethyl-3-[[4-(sulfanylmethyl)oxan-4-yl]methyl]imidazol-2-one is CCn1ccn(CC2(CS)CCOCC2)c1=O.
What is the InChIKey of 1-ethyl-3-[[4-(sulfanylmethyl)oxan-4-yl]methyl]imidazol-2-one?
The InChIKey is GZZZLJDQAYYPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-2-13-5-6-14(11(13)15)9-12(10-17)3-7-16-8-4-12/h5-6,17H,2-4,7-10H2,1H3.
What are the key properties of 1-ethyl-3-[[4-(sulfanylmethyl)oxan-4-yl]methyl]imidazol-2-one?
1-ethyl-3-[[4-(sulfanylmethyl)oxan-4-yl]methyl]imidazol-2-one has a molecular weight of 256.37 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[4-(sulfanylmethyl)oxan-4-yl]methyl]imidazol-2-one is sourced from PubChem (CID 80583000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).