3-(4-tert-butylphenyl)-6-chloro-1,3-benzoxazine-2,4-dithione

C18H16ClNOS2 — CID 52949998

IUPAC3-(4-tert-butylphenyl)-6-chloro-1,3-benzoxazine-2,4-dithione
SMILESCC(C)(C)c1ccc(-n2c(=S)oc3ccc(Cl)cc3c2=S)cc1
InChIInChI=1S/C18H16ClNOS2/c1-18(2,3)11-4-7-13(8-5-11)20-16(22)14-10-12(19)6-9-15(14)21-17(20)23/h4-10H,1-3H3
InChIKeyJINHIFWSDADUAT-UHFFFAOYSA-N
MW361.92 g/mol
LogP6.63
Rot. Bonds1

About 3-(4-tert-butylphenyl)-6-chloro-1,3-benzoxazine-2,4-dithione

3-(4-tert-butylphenyl)-6-chloro-1,3-benzoxazine-2,4-dithione (PubChem CID 52949998) has the molecular formula C18H16ClNOS2 and a molecular weight of 361.92 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-6-chloro-1,3-benzoxazine-2,4-dithione.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-6-chloro-1,3-benzoxazine-2,4-dithione
PubChem CID52949998
Molecular FormulaC18H16ClNOS2
Molecular Weight361.92 g/mol
Exact Mass361.04
IUPAC Name3-(4-tert-butylphenyl)-6-chloro-1,3-benzoxazine-2,4-dithione
SMILESCC(C)(C)c1ccc(-n2c(=S)oc3ccc(Cl)cc3c2=S)cc1
InChIInChI=1S/C18H16ClNOS2/c1-18(2,3)11-4-7-13(8-5-11)20-16(22)14-10-12(19)6-9-15(14)21-17(20)23/h4-10H,1-3H3
InChIKeyJINHIFWSDADUAT-UHFFFAOYSA-N
XLogP6.63
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.92
LogP ≤ 56.63
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-tert-butylphenyl)-6-chloro-1,3-benzoxazine-2,4-dithione?
The IUPAC name of 3-(4-tert-butylphenyl)-6-chloro-1,3-benzoxazine-2,4-dithione (CID 52949998) is 3-(4-tert-butylphenyl)-6-chloro-1,3-benzoxazine-2,4-dithione.
What is the SMILES notation for 3-(4-tert-butylphenyl)-6-chloro-1,3-benzoxazine-2,4-dithione?
The canonical SMILES for 3-(4-tert-butylphenyl)-6-chloro-1,3-benzoxazine-2,4-dithione is CC(C)(C)c1ccc(-n2c(=S)oc3ccc(Cl)cc3c2=S)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-6-chloro-1,3-benzoxazine-2,4-dithione?
The InChIKey is JINHIFWSDADUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNOS2/c1-18(2,3)11-4-7-13(8-5-11)20-16(22)14-10-12(19)6-9-15(14)21-17(20)23/h4-10H,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-6-chloro-1,3-benzoxazine-2,4-dithione?
3-(4-tert-butylphenyl)-6-chloro-1,3-benzoxazine-2,4-dithione has a molecular weight of 361.92 g/mol, XLogP of 6.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-6-chloro-1,3-benzoxazine-2,4-dithione is sourced from PubChem (CID 52949998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).