4-(1,3-dithiolan-2-yl)-2-(2-phenylethenyl)-1,3-oxazole

C14H13NOS2 — CID 2755088

IUPAC4-(1,3-dithiolan-2-yl)-2-(2-phenylethenyl)-1,3-oxazole
SMILESC(=Cc1nc(C2SCCS2)co1)c1ccccc1
InChIInChI=1S/C14H13NOS2/c1-2-4-11(5-3-1)6-7-13-15-12(10-16-13)14-17-8-9-18-14/h1-7,10,14H,8-9H2
InChIKeyQSWOPCUIRVERJI-UHFFFAOYSA-N
MW275.40 g/mol
LogP4.32
Rot. Bonds3

About 4-(1,3-dithiolan-2-yl)-2-(2-phenylethenyl)-1,3-oxazole

4-(1,3-dithiolan-2-yl)-2-(2-phenylethenyl)-1,3-oxazole (PubChem CID 2755088) has the molecular formula C14H13NOS2 and a molecular weight of 275.40 g/mol. Its IUPAC name is 4-(1,3-dithiolan-2-yl)-2-(2-phenylethenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-(1,3-dithiolan-2-yl)-2-(2-phenylethenyl)-1,3-oxazole
PubChem CID2755088
Molecular FormulaC14H13NOS2
Molecular Weight275.40 g/mol
Exact Mass275.04
IUPAC Name4-(1,3-dithiolan-2-yl)-2-(2-phenylethenyl)-1,3-oxazole
SMILESC(=Cc1nc(C2SCCS2)co1)c1ccccc1
InChIInChI=1S/C14H13NOS2/c1-2-4-11(5-3-1)6-7-13-15-12(10-16-13)14-17-8-9-18-14/h1-7,10,14H,8-9H2
InChIKeyQSWOPCUIRVERJI-UHFFFAOYSA-N
XLogP4.32
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithiolan-2-yl)-2-(2-phenylethenyl)-1,3-oxazole?
The IUPAC name of 4-(1,3-dithiolan-2-yl)-2-(2-phenylethenyl)-1,3-oxazole (CID 2755088) is 4-(1,3-dithiolan-2-yl)-2-(2-phenylethenyl)-1,3-oxazole.
What is the SMILES notation for 4-(1,3-dithiolan-2-yl)-2-(2-phenylethenyl)-1,3-oxazole?
The canonical SMILES for 4-(1,3-dithiolan-2-yl)-2-(2-phenylethenyl)-1,3-oxazole is C(=Cc1nc(C2SCCS2)co1)c1ccccc1.
What is the InChIKey of 4-(1,3-dithiolan-2-yl)-2-(2-phenylethenyl)-1,3-oxazole?
The InChIKey is QSWOPCUIRVERJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NOS2/c1-2-4-11(5-3-1)6-7-13-15-12(10-16-13)14-17-8-9-18-14/h1-7,10,14H,8-9H2.
What are the key properties of 4-(1,3-dithiolan-2-yl)-2-(2-phenylethenyl)-1,3-oxazole?
4-(1,3-dithiolan-2-yl)-2-(2-phenylethenyl)-1,3-oxazole has a molecular weight of 275.40 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithiolan-2-yl)-2-(2-phenylethenyl)-1,3-oxazole is sourced from PubChem (CID 2755088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).