3-(4-butan-2-ylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one

C18H16ClNO2S — CID 52942500

IUPAC3-(4-butan-2-ylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESCCC(C)c1ccc(-n2c(=O)oc3ccc(Cl)cc3c2=S)cc1
InChIInChI=1S/C18H16ClNO2S/c1-3-11(2)12-4-7-14(8-5-12)20-17(23)15-10-13(19)6-9-16(15)22-18(20)21/h4-11H,3H2,1-2H3
InChIKeyNJXWLLADWZLFRZ-UHFFFAOYSA-N
MW345.85 g/mol
LogP5.48
Rot. Bonds3

About 3-(4-butan-2-ylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one

3-(4-butan-2-ylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one (PubChem CID 52942500) has the molecular formula C18H16ClNO2S and a molecular weight of 345.85 g/mol. Its IUPAC name is 3-(4-butan-2-ylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name3-(4-butan-2-ylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one
PubChem CID52942500
Molecular FormulaC18H16ClNO2S
Molecular Weight345.85 g/mol
Exact Mass345.06
IUPAC Name3-(4-butan-2-ylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESCCC(C)c1ccc(-n2c(=O)oc3ccc(Cl)cc3c2=S)cc1
InChIInChI=1S/C18H16ClNO2S/c1-3-11(2)12-4-7-14(8-5-12)20-17(23)15-10-13(19)6-9-16(15)22-18(20)21/h4-11H,3H2,1-2H3
InChIKeyNJXWLLADWZLFRZ-UHFFFAOYSA-N
XLogP5.48
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.85
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one?
The IUPAC name of 3-(4-butan-2-ylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one (CID 52942500) is 3-(4-butan-2-ylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one.
What is the SMILES notation for 3-(4-butan-2-ylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one?
The canonical SMILES for 3-(4-butan-2-ylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one is CCC(C)c1ccc(-n2c(=O)oc3ccc(Cl)cc3c2=S)cc1.
What is the InChIKey of 3-(4-butan-2-ylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one?
The InChIKey is NJXWLLADWZLFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2S/c1-3-11(2)12-4-7-14(8-5-12)20-17(23)15-10-13(19)6-9-16(15)22-18(20)21/h4-11H,3H2,1-2H3.
What are the key properties of 3-(4-butan-2-ylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one?
3-(4-butan-2-ylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one has a molecular weight of 345.85 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one is sourced from PubChem (CID 52942500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).