6,8-dichloro-2-thiophen-2-yl-3,4-dihydro-2H-1,4-benzoxazine

C12H9Cl2NOS — CID 107676538

IUPAC6,8-dichloro-2-thiophen-2-yl-3,4-dihydro-2H-1,4-benzoxazine
SMILESClc1cc(Cl)c2c(c1)NCC(c1cccs1)O2
InChIInChI=1S/C12H9Cl2NOS/c13-7-4-8(14)12-9(5-7)15-6-10(16-12)11-2-1-3-17-11/h1-5,10,15H,6H2
InChIKeyPFIOTCWGCAXIFO-UHFFFAOYSA-N
MW286.18 g/mol
LogP4.60
Rot. Bonds1

About 6,8-dichloro-2-thiophen-2-yl-3,4-dihydro-2H-1,4-benzoxazine

6,8-dichloro-2-thiophen-2-yl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 107676538) has the molecular formula C12H9Cl2NOS and a molecular weight of 286.18 g/mol. Its IUPAC name is 6,8-dichloro-2-thiophen-2-yl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6,8-dichloro-2-thiophen-2-yl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID107676538
Molecular FormulaC12H9Cl2NOS
Molecular Weight286.18 g/mol
Exact Mass284.98
IUPAC Name6,8-dichloro-2-thiophen-2-yl-3,4-dihydro-2H-1,4-benzoxazine
SMILESClc1cc(Cl)c2c(c1)NCC(c1cccs1)O2
InChIInChI=1S/C12H9Cl2NOS/c13-7-4-8(14)12-9(5-7)15-6-10(16-12)11-2-1-3-17-11/h1-5,10,15H,6H2
InChIKeyPFIOTCWGCAXIFO-UHFFFAOYSA-N
XLogP4.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.18
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-2-thiophen-2-yl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 6,8-dichloro-2-thiophen-2-yl-3,4-dihydro-2H-1,4-benzoxazine (CID 107676538) is 6,8-dichloro-2-thiophen-2-yl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6,8-dichloro-2-thiophen-2-yl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 6,8-dichloro-2-thiophen-2-yl-3,4-dihydro-2H-1,4-benzoxazine is Clc1cc(Cl)c2c(c1)NCC(c1cccs1)O2.
What is the InChIKey of 6,8-dichloro-2-thiophen-2-yl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is PFIOTCWGCAXIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NOS/c13-7-4-8(14)12-9(5-7)15-6-10(16-12)11-2-1-3-17-11/h1-5,10,15H,6H2.
What are the key properties of 6,8-dichloro-2-thiophen-2-yl-3,4-dihydro-2H-1,4-benzoxazine?
6,8-dichloro-2-thiophen-2-yl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 286.18 g/mol, XLogP of 4.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-2-thiophen-2-yl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 107676538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).