cyclobutene;1,2-oxazole;1,3-oxazole;thiepine

C16H18N2O2S — CID 157238953

IUPACcyclobutene;1,2-oxazole;1,3-oxazole;thiepine
SMILESC1=CC=CSC=C1.C1=CCC1.c1cnoc1.c1cocn1
InChIInChI=1S/C6H6S.C4H6.2C3H3NO/c1-2-4-6-7-5-3-1;1-2-4-3-1;1-2-5-3-4-1;1-2-4-5-3-1/h1-6H;1-2H,3-4H2;2*1-3H
InChIKeyAUZBTKOYTJKSMV-UHFFFAOYSA-N
MW302.40 g/mol
LogP5.00
Rot. Bonds

About cyclobutene;1,2-oxazole;1,3-oxazole;thiepine

cyclobutene;1,2-oxazole;1,3-oxazole;thiepine (PubChem CID 157238953) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is cyclobutene;1,2-oxazole;1,3-oxazole;thiepine.

Molecular Properties

Compound Namecyclobutene;1,2-oxazole;1,3-oxazole;thiepine
PubChem CID157238953
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Namecyclobutene;1,2-oxazole;1,3-oxazole;thiepine
SMILESC1=CC=CSC=C1.C1=CCC1.c1cnoc1.c1cocn1
InChIInChI=1S/C6H6S.C4H6.2C3H3NO/c1-2-4-6-7-5-3-1;1-2-4-3-1;1-2-5-3-4-1;1-2-4-5-3-1/h1-6H;1-2H,3-4H2;2*1-3H
InChIKeyAUZBTKOYTJKSMV-UHFFFAOYSA-N
XLogP5.00
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.40
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclobutene;1,2-oxazole;1,3-oxazole;thiepine?
The IUPAC name of cyclobutene;1,2-oxazole;1,3-oxazole;thiepine (CID 157238953) is cyclobutene;1,2-oxazole;1,3-oxazole;thiepine.
What is the SMILES notation for cyclobutene;1,2-oxazole;1,3-oxazole;thiepine?
The canonical SMILES for cyclobutene;1,2-oxazole;1,3-oxazole;thiepine is C1=CC=CSC=C1.C1=CCC1.c1cnoc1.c1cocn1.
What is the InChIKey of cyclobutene;1,2-oxazole;1,3-oxazole;thiepine?
The InChIKey is AUZBTKOYTJKSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6S.C4H6.2C3H3NO/c1-2-4-6-7-5-3-1;1-2-4-3-1;1-2-5-3-4-1;1-2-4-5-3-1/h1-6H;1-2H,3-4H2;2*1-3H.
What are the key properties of cyclobutene;1,2-oxazole;1,3-oxazole;thiepine?
cyclobutene;1,2-oxazole;1,3-oxazole;thiepine has a molecular weight of 302.40 g/mol, XLogP of 5.00, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutene;1,2-oxazole;1,3-oxazole;thiepine is sourced from PubChem (CID 157238953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).