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

C17H14ClNO2S — CID 52942450

IUPAC6-chloro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESCC(C)c1ccc(-n2c(=O)oc3ccc(Cl)cc3c2=S)cc1
InChIInChI=1S/C17H14ClNO2S/c1-10(2)11-3-6-13(7-4-11)19-16(22)14-9-12(18)5-8-15(14)21-17(19)20/h3-10H,1-2H3
InChIKeyCCYRVUZFZNHYGW-UHFFFAOYSA-N
MW331.82 g/mol
LogP5.09
Rot. Bonds2

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

6-chloro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one (PubChem CID 52942450) has the molecular formula C17H14ClNO2S and a molecular weight of 331.82 g/mol. Its IUPAC name is 6-chloro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one
PubChem CID52942450
Molecular FormulaC17H14ClNO2S
Molecular Weight331.82 g/mol
Exact Mass331.04
IUPAC Name6-chloro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESCC(C)c1ccc(-n2c(=O)oc3ccc(Cl)cc3c2=S)cc1
InChIInChI=1S/C17H14ClNO2S/c1-10(2)11-3-6-13(7-4-11)19-16(22)14-9-12(18)5-8-15(14)21-17(19)20/h3-10H,1-2H3
InChIKeyCCYRVUZFZNHYGW-UHFFFAOYSA-N
XLogP5.09
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.82
LogP ≤ 55.09
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 6-chloro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one?
The IUPAC name of 6-chloro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one (CID 52942450) is 6-chloro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one.
What is the SMILES notation for 6-chloro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one?
The canonical SMILES for 6-chloro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one is CC(C)c1ccc(-n2c(=O)oc3ccc(Cl)cc3c2=S)cc1.
What is the InChIKey of 6-chloro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one?
The InChIKey is CCYRVUZFZNHYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2S/c1-10(2)11-3-6-13(7-4-11)19-16(22)14-9-12(18)5-8-15(14)21-17(19)20/h3-10H,1-2H3.
What are the key properties of 6-chloro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one?
6-chloro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one has a molecular weight of 331.82 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one is sourced from PubChem (CID 52942450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).