6-(3-chlorophenyl)-4,4-diethyl-1H-3,1-benzoxazine-2-thione

C18H18ClNOS — CID 10471922

IUPAC6-(3-chlorophenyl)-4,4-diethyl-1H-3,1-benzoxazine-2-thione
SMILESCCC1(CC)OC(=S)Nc2ccc(-c3cccc(Cl)c3)cc21
InChIInChI=1S/C18H18ClNOS/c1-3-18(4-2)15-11-13(12-6-5-7-14(19)10-12)8-9-16(15)20-17(22)21-18/h5-11H,3-4H2,1-2H3,(H,20,22)
InChIKeyHWFFFZIEYMMDDC-UHFFFAOYSA-N
MW331.87 g/mol
LogP5.75
Rot. Bonds3

About 6-(3-chlorophenyl)-4,4-diethyl-1H-3,1-benzoxazine-2-thione

6-(3-chlorophenyl)-4,4-diethyl-1H-3,1-benzoxazine-2-thione (PubChem CID 10471922) has the molecular formula C18H18ClNOS and a molecular weight of 331.87 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-4,4-diethyl-1H-3,1-benzoxazine-2-thione.

Molecular Properties

Compound Name6-(3-chlorophenyl)-4,4-diethyl-1H-3,1-benzoxazine-2-thione
PubChem CID10471922
Molecular FormulaC18H18ClNOS
Molecular Weight331.87 g/mol
Exact Mass331.08
IUPAC Name6-(3-chlorophenyl)-4,4-diethyl-1H-3,1-benzoxazine-2-thione
SMILESCCC1(CC)OC(=S)Nc2ccc(-c3cccc(Cl)c3)cc21
InChIInChI=1S/C18H18ClNOS/c1-3-18(4-2)15-11-13(12-6-5-7-14(19)10-12)8-9-16(15)20-17(22)21-18/h5-11H,3-4H2,1-2H3,(H,20,22)
InChIKeyHWFFFZIEYMMDDC-UHFFFAOYSA-N
XLogP5.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.87
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-chlorophenyl)-4,4-diethyl-1H-3,1-benzoxazine-2-thione?
The IUPAC name of 6-(3-chlorophenyl)-4,4-diethyl-1H-3,1-benzoxazine-2-thione (CID 10471922) is 6-(3-chlorophenyl)-4,4-diethyl-1H-3,1-benzoxazine-2-thione.
What is the SMILES notation for 6-(3-chlorophenyl)-4,4-diethyl-1H-3,1-benzoxazine-2-thione?
The canonical SMILES for 6-(3-chlorophenyl)-4,4-diethyl-1H-3,1-benzoxazine-2-thione is CCC1(CC)OC(=S)Nc2ccc(-c3cccc(Cl)c3)cc21.
What is the InChIKey of 6-(3-chlorophenyl)-4,4-diethyl-1H-3,1-benzoxazine-2-thione?
The InChIKey is HWFFFZIEYMMDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNOS/c1-3-18(4-2)15-11-13(12-6-5-7-14(19)10-12)8-9-16(15)20-17(22)21-18/h5-11H,3-4H2,1-2H3,(H,20,22).
What are the key properties of 6-(3-chlorophenyl)-4,4-diethyl-1H-3,1-benzoxazine-2-thione?
6-(3-chlorophenyl)-4,4-diethyl-1H-3,1-benzoxazine-2-thione has a molecular weight of 331.87 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-4,4-diethyl-1H-3,1-benzoxazine-2-thione is sourced from PubChem (CID 10471922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).