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

C9H8ClNOS — CID 14062634

IUPAC6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine
SMILESCSC1=Nc2cc(Cl)ccc2OC1
InChIInChI=1S/C9H8ClNOS/c1-13-9-5-12-8-3-2-6(10)4-7(8)11-9/h2-4H,5H2,1H3
InChIKeyLZLVHGCQLRWIFC-UHFFFAOYSA-N
MW213.69 g/mol
LogP3.13
Rot. Bonds

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

6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine (PubChem CID 14062634) has the molecular formula C9H8ClNOS and a molecular weight of 213.69 g/mol. Its IUPAC name is 6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine
PubChem CID14062634
Molecular FormulaC9H8ClNOS
Molecular Weight213.69 g/mol
Exact Mass213.00
IUPAC Name6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine
SMILESCSC1=Nc2cc(Cl)ccc2OC1
InChIInChI=1S/C9H8ClNOS/c1-13-9-5-12-8-3-2-6(10)4-7(8)11-9/h2-4H,5H2,1H3
InChIKeyLZLVHGCQLRWIFC-UHFFFAOYSA-N
XLogP3.13
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.69
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine?
The IUPAC name of 6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine (CID 14062634) is 6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine.
What is the SMILES notation for 6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine?
The canonical SMILES for 6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine is CSC1=Nc2cc(Cl)ccc2OC1.
What is the InChIKey of 6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine?
The InChIKey is LZLVHGCQLRWIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNOS/c1-13-9-5-12-8-3-2-6(10)4-7(8)11-9/h2-4H,5H2,1H3.
What are the key properties of 6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine?
6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine has a molecular weight of 213.69 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine is sourced from PubChem (CID 14062634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).