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

C18H16ClNO2S — CID 52947391

IUPAC3-(4-butylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESCCCCc1ccc(-n2c(=O)oc3ccc(Cl)cc3c2=S)cc1
InChIInChI=1S/C18H16ClNO2S/c1-2-3-4-12-5-8-14(9-6-12)20-17(23)15-11-13(19)7-10-16(15)22-18(20)21/h5-11H,2-4H2,1H3
InChIKeySWHMIKRJEQDINK-UHFFFAOYSA-N
MW345.85 g/mol
LogP5.31
Rot. Bonds4

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

3-(4-butylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one (PubChem CID 52947391) has the molecular formula C18H16ClNO2S and a molecular weight of 345.85 g/mol. Its IUPAC name is 3-(4-butylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name3-(4-butylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one
PubChem CID52947391
Molecular FormulaC18H16ClNO2S
Molecular Weight345.85 g/mol
Exact Mass345.06
IUPAC Name3-(4-butylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESCCCCc1ccc(-n2c(=O)oc3ccc(Cl)cc3c2=S)cc1
InChIInChI=1S/C18H16ClNO2S/c1-2-3-4-12-5-8-14(9-6-12)20-17(23)15-11-13(19)7-10-16(15)22-18(20)21/h5-11H,2-4H2,1H3
InChIKeySWHMIKRJEQDINK-UHFFFAOYSA-N
XLogP5.31
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.85
LogP ≤ 55.31
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-butylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one?
The IUPAC name of 3-(4-butylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one (CID 52947391) is 3-(4-butylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one.
What is the SMILES notation for 3-(4-butylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one?
The canonical SMILES for 3-(4-butylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one is CCCCc1ccc(-n2c(=O)oc3ccc(Cl)cc3c2=S)cc1.
What is the InChIKey of 3-(4-butylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one?
The InChIKey is SWHMIKRJEQDINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2S/c1-2-3-4-12-5-8-14(9-6-12)20-17(23)15-11-13(19)7-10-16(15)22-18(20)21/h5-11H,2-4H2,1H3.
What are the key properties of 3-(4-butylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one?
3-(4-butylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one has a molecular weight of 345.85 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenyl)-6-chloro-4-sulfanylidene-1,3-benzoxazin-2-one is sourced from PubChem (CID 52947391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).