6-chloro-7-fluoro-3-methylsulfanyl-2H-1,4-benzoxazine

C9H7ClFNOS — CID 70094399

IUPAC6-chloro-7-fluoro-3-methylsulfanyl-2H-1,4-benzoxazine
SMILESCSC1=Nc2cc(Cl)c(F)cc2OC1
InChIInChI=1S/C9H7ClFNOS/c1-14-9-4-13-8-3-6(11)5(10)2-7(8)12-9/h2-3H,4H2,1H3
InChIKeyOZWRCOXZYKDAGR-UHFFFAOYSA-N
MW231.68 g/mol
LogP3.26
Rot. Bonds

About 6-chloro-7-fluoro-3-methylsulfanyl-2H-1,4-benzoxazine

6-chloro-7-fluoro-3-methylsulfanyl-2H-1,4-benzoxazine (PubChem CID 70094399) has the molecular formula C9H7ClFNOS and a molecular weight of 231.68 g/mol. Its IUPAC name is 6-chloro-7-fluoro-3-methylsulfanyl-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-chloro-7-fluoro-3-methylsulfanyl-2H-1,4-benzoxazine
PubChem CID70094399
Molecular FormulaC9H7ClFNOS
Molecular Weight231.68 g/mol
Exact Mass230.99
IUPAC Name6-chloro-7-fluoro-3-methylsulfanyl-2H-1,4-benzoxazine
SMILESCSC1=Nc2cc(Cl)c(F)cc2OC1
InChIInChI=1S/C9H7ClFNOS/c1-14-9-4-13-8-3-6(11)5(10)2-7(8)12-9/h2-3H,4H2,1H3
InChIKeyOZWRCOXZYKDAGR-UHFFFAOYSA-N
XLogP3.26
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluoro-3-methylsulfanyl-2H-1,4-benzoxazine?
The IUPAC name of 6-chloro-7-fluoro-3-methylsulfanyl-2H-1,4-benzoxazine (CID 70094399) is 6-chloro-7-fluoro-3-methylsulfanyl-2H-1,4-benzoxazine.
What is the SMILES notation for 6-chloro-7-fluoro-3-methylsulfanyl-2H-1,4-benzoxazine?
The canonical SMILES for 6-chloro-7-fluoro-3-methylsulfanyl-2H-1,4-benzoxazine is CSC1=Nc2cc(Cl)c(F)cc2OC1.
What is the InChIKey of 6-chloro-7-fluoro-3-methylsulfanyl-2H-1,4-benzoxazine?
The InChIKey is OZWRCOXZYKDAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNOS/c1-14-9-4-13-8-3-6(11)5(10)2-7(8)12-9/h2-3H,4H2,1H3.
What are the key properties of 6-chloro-7-fluoro-3-methylsulfanyl-2H-1,4-benzoxazine?
6-chloro-7-fluoro-3-methylsulfanyl-2H-1,4-benzoxazine has a molecular weight of 231.68 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-fluoro-3-methylsulfanyl-2H-1,4-benzoxazine is sourced from PubChem (CID 70094399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).