2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,1-benzoxazin-4-one

C15H9ClFNO2S — CID 155188123

IUPAC2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(SCc2ccc(F)cc2Cl)nc2ccccc12
InChIInChI=1S/C15H9ClFNO2S/c16-12-7-10(17)6-5-9(12)8-21-15-18-13-4-2-1-3-11(13)14(19)20-15/h1-7H,8H2
InChIKeyKYTBFIOPOZRMPR-UHFFFAOYSA-N
MW321.76 g/mol
LogP4.27
Rot. Bonds3

About 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,1-benzoxazin-4-one

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,1-benzoxazin-4-one (PubChem CID 155188123) has the molecular formula C15H9ClFNO2S and a molecular weight of 321.76 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,1-benzoxazin-4-one
PubChem CID155188123
Molecular FormulaC15H9ClFNO2S
Molecular Weight321.76 g/mol
Exact Mass321.00
IUPAC Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(SCc2ccc(F)cc2Cl)nc2ccccc12
InChIInChI=1S/C15H9ClFNO2S/c16-12-7-10(17)6-5-9(12)8-21-15-18-13-4-2-1-3-11(13)14(19)20-15/h1-7H,8H2
InChIKeyKYTBFIOPOZRMPR-UHFFFAOYSA-N
XLogP4.27
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,1-benzoxazin-4-one?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,1-benzoxazin-4-one (CID 155188123) is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,1-benzoxazin-4-one is O=c1oc(SCc2ccc(F)cc2Cl)nc2ccccc12.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,1-benzoxazin-4-one?
The InChIKey is KYTBFIOPOZRMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFNO2S/c16-12-7-10(17)6-5-9(12)8-21-15-18-13-4-2-1-3-11(13)14(19)20-15/h1-7H,8H2.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,1-benzoxazin-4-one?
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,1-benzoxazin-4-one has a molecular weight of 321.76 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 155188123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).