6-chloro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione

C17H14ClNOS2 — CID 52943880

IUPAC6-chloro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione
SMILESCC(C)c1ccc(-n2c(=S)oc3ccc(Cl)cc3c2=S)cc1
InChIInChI=1S/C17H14ClNOS2/c1-10(2)11-3-6-13(7-4-11)19-16(21)14-9-12(18)5-8-15(14)20-17(19)22/h3-10H,1-2H3
InChIKeyIGIISZVGMOLQOQ-UHFFFAOYSA-N
MW347.89 g/mol
LogP6.46
Rot. Bonds2

About 6-chloro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione

6-chloro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione (PubChem CID 52943880) has the molecular formula C17H14ClNOS2 and a molecular weight of 347.89 g/mol. Its IUPAC name is 6-chloro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione.

Molecular Properties

Compound Name6-chloro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione
PubChem CID52943880
Molecular FormulaC17H14ClNOS2
Molecular Weight347.89 g/mol
Exact Mass347.02
IUPAC Name6-chloro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione
SMILESCC(C)c1ccc(-n2c(=S)oc3ccc(Cl)cc3c2=S)cc1
InChIInChI=1S/C17H14ClNOS2/c1-10(2)11-3-6-13(7-4-11)19-16(21)14-9-12(18)5-8-15(14)20-17(19)22/h3-10H,1-2H3
InChIKeyIGIISZVGMOLQOQ-UHFFFAOYSA-N
XLogP6.46
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.89
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 52941237
CID 52941237
CID 52941397
CID 52941397
CID 52941500
CID 52941500
CID 52941689
CID 52941689
CID 52942430
CID 52942430
CID 52942450
CID 52942450
CID 52942500
CID 52942500
CID 52942703
CID 52942703
CID 52942761
CID 52942761
CID 52942839
CID 52942839
CID 52944814
CID 52944814
CID 52946112
CID 52946112

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione?
The IUPAC name of 6-chloro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione (CID 52943880) is 6-chloro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione.
What is the SMILES notation for 6-chloro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione?
The canonical SMILES for 6-chloro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione is CC(C)c1ccc(-n2c(=S)oc3ccc(Cl)cc3c2=S)cc1.
What is the InChIKey of 6-chloro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione?
The InChIKey is IGIISZVGMOLQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNOS2/c1-10(2)11-3-6-13(7-4-11)19-16(21)14-9-12(18)5-8-15(14)20-17(19)22/h3-10H,1-2H3.
What are the key properties of 6-chloro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione?
6-chloro-3-(4-propan-2-ylphenyl)-1,3-benzoxazine-2,4-dithione has a molecular weight of 347.89 g/mol, XLogP of 6.46, 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)-1,3-benzoxazine-2,4-dithione is sourced from PubChem (CID 52943880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).