5-chloro-6-methyl-3-phenylsulfanyl-1,4-oxazin-2-one

C11H8ClNO2S — CID 11242231

IUPAC5-chloro-6-methyl-3-phenylsulfanyl-1,4-oxazin-2-one
SMILESCc1oc(=O)c(Sc2ccccc2)nc1Cl
InChIInChI=1S/C11H8ClNO2S/c1-7-9(12)13-10(11(14)15-7)16-8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyXOXZNSQPQZDPRS-UHFFFAOYSA-N
MW253.71 g/mol
LogP3.15
Rot. Bonds2

About 5-chloro-6-methyl-3-phenylsulfanyl-1,4-oxazin-2-one

5-chloro-6-methyl-3-phenylsulfanyl-1,4-oxazin-2-one (PubChem CID 11242231) has the molecular formula C11H8ClNO2S and a molecular weight of 253.71 g/mol. Its IUPAC name is 5-chloro-6-methyl-3-phenylsulfanyl-1,4-oxazin-2-one.

Molecular Properties

Compound Name5-chloro-6-methyl-3-phenylsulfanyl-1,4-oxazin-2-one
PubChem CID11242231
Molecular FormulaC11H8ClNO2S
Molecular Weight253.71 g/mol
Exact Mass253.00
IUPAC Name5-chloro-6-methyl-3-phenylsulfanyl-1,4-oxazin-2-one
SMILESCc1oc(=O)c(Sc2ccccc2)nc1Cl
InChIInChI=1S/C11H8ClNO2S/c1-7-9(12)13-10(11(14)15-7)16-8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyXOXZNSQPQZDPRS-UHFFFAOYSA-N
XLogP3.15
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-Dimethyl-4-phenylsulfanyl-1,3-oxazol-5-one
CID 13350751
3-Benzylsulfanyl-5-chloro-6-methyl-1,4-oxazin-2-one
CID 15641965
Ethyl 2-methylimino-2-phenylsulfanylacetate
CID 123622824

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-methyl-3-phenylsulfanyl-1,4-oxazin-2-one?
The IUPAC name of 5-chloro-6-methyl-3-phenylsulfanyl-1,4-oxazin-2-one (CID 11242231) is 5-chloro-6-methyl-3-phenylsulfanyl-1,4-oxazin-2-one.
What is the SMILES notation for 5-chloro-6-methyl-3-phenylsulfanyl-1,4-oxazin-2-one?
The canonical SMILES for 5-chloro-6-methyl-3-phenylsulfanyl-1,4-oxazin-2-one is Cc1oc(=O)c(Sc2ccccc2)nc1Cl.
What is the InChIKey of 5-chloro-6-methyl-3-phenylsulfanyl-1,4-oxazin-2-one?
The InChIKey is XOXZNSQPQZDPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2S/c1-7-9(12)13-10(11(14)15-7)16-8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of 5-chloro-6-methyl-3-phenylsulfanyl-1,4-oxazin-2-one?
5-chloro-6-methyl-3-phenylsulfanyl-1,4-oxazin-2-one has a molecular weight of 253.71 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-methyl-3-phenylsulfanyl-1,4-oxazin-2-one is sourced from PubChem (CID 11242231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).