3-(2-thiophen-2-yl-1,3-dithian-2-yl)-1,2-benzoxazole

C15H13NOS3 — CID 12706396

IUPAC3-(2-thiophen-2-yl-1,3-dithian-2-yl)-1,2-benzoxazole
SMILESc1csc(C2(c3noc4ccccc34)SCCCS2)c1
InChIInChI=1S/C15H13NOS3/c1-2-6-12-11(5-1)14(16-17-12)15(13-7-3-8-18-13)19-9-4-10-20-15/h1-3,5-8H,4,9-10H2
InChIKeyRXPHADOMLPSMLQ-UHFFFAOYSA-N
MW319.48 g/mol
LogP4.96
Rot. Bonds2

About 3-(2-thiophen-2-yl-1,3-dithian-2-yl)-1,2-benzoxazole

3-(2-thiophen-2-yl-1,3-dithian-2-yl)-1,2-benzoxazole (PubChem CID 12706396) has the molecular formula C15H13NOS3 and a molecular weight of 319.48 g/mol. Its IUPAC name is 3-(2-thiophen-2-yl-1,3-dithian-2-yl)-1,2-benzoxazole.

Molecular Properties

Compound Name3-(2-thiophen-2-yl-1,3-dithian-2-yl)-1,2-benzoxazole
PubChem CID12706396
Molecular FormulaC15H13NOS3
Molecular Weight319.48 g/mol
Exact Mass319.02
IUPAC Name3-(2-thiophen-2-yl-1,3-dithian-2-yl)-1,2-benzoxazole
SMILESc1csc(C2(c3noc4ccccc34)SCCCS2)c1
InChIInChI=1S/C15H13NOS3/c1-2-6-12-11(5-1)14(16-17-12)15(13-7-3-8-18-13)19-9-4-10-20-15/h1-3,5-8H,4,9-10H2
InChIKeyRXPHADOMLPSMLQ-UHFFFAOYSA-N
XLogP4.96
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.48
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-thiophen-2-yl-1,3-dithian-2-yl)-1,2-benzoxazole?
The IUPAC name of 3-(2-thiophen-2-yl-1,3-dithian-2-yl)-1,2-benzoxazole (CID 12706396) is 3-(2-thiophen-2-yl-1,3-dithian-2-yl)-1,2-benzoxazole.
What is the SMILES notation for 3-(2-thiophen-2-yl-1,3-dithian-2-yl)-1,2-benzoxazole?
The canonical SMILES for 3-(2-thiophen-2-yl-1,3-dithian-2-yl)-1,2-benzoxazole is c1csc(C2(c3noc4ccccc34)SCCCS2)c1.
What is the InChIKey of 3-(2-thiophen-2-yl-1,3-dithian-2-yl)-1,2-benzoxazole?
The InChIKey is RXPHADOMLPSMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOS3/c1-2-6-12-11(5-1)14(16-17-12)15(13-7-3-8-18-13)19-9-4-10-20-15/h1-3,5-8H,4,9-10H2.
What are the key properties of 3-(2-thiophen-2-yl-1,3-dithian-2-yl)-1,2-benzoxazole?
3-(2-thiophen-2-yl-1,3-dithian-2-yl)-1,2-benzoxazole has a molecular weight of 319.48 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-thiophen-2-yl-1,3-dithian-2-yl)-1,2-benzoxazole is sourced from PubChem (CID 12706396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).