3-(4-butan-2-ylphenyl)-7-chloro-1,3-benzoxazine-2,4-dithione

C18H16ClNOS2 — CID 52941689

IUPAC3-(4-butan-2-ylphenyl)-7-chloro-1,3-benzoxazine-2,4-dithione
SMILESCCC(C)c1ccc(-n2c(=S)oc3cc(Cl)ccc3c2=S)cc1
InChIInChI=1S/C18H16ClNOS2/c1-3-11(2)12-4-7-14(8-5-12)20-17(22)15-9-6-13(19)10-16(15)21-18(20)23/h4-11H,3H2,1-2H3
InChIKeyHTTRHGFVKVLQOT-UHFFFAOYSA-N
MW361.92 g/mol
LogP6.85
Rot. Bonds3

About 3-(4-butan-2-ylphenyl)-7-chloro-1,3-benzoxazine-2,4-dithione

3-(4-butan-2-ylphenyl)-7-chloro-1,3-benzoxazine-2,4-dithione (PubChem CID 52941689) has the molecular formula C18H16ClNOS2 and a molecular weight of 361.92 g/mol. Its IUPAC name is 3-(4-butan-2-ylphenyl)-7-chloro-1,3-benzoxazine-2,4-dithione.

Molecular Properties

Compound Name3-(4-butan-2-ylphenyl)-7-chloro-1,3-benzoxazine-2,4-dithione
PubChem CID52941689
Molecular FormulaC18H16ClNOS2
Molecular Weight361.92 g/mol
Exact Mass361.04
IUPAC Name3-(4-butan-2-ylphenyl)-7-chloro-1,3-benzoxazine-2,4-dithione
SMILESCCC(C)c1ccc(-n2c(=S)oc3cc(Cl)ccc3c2=S)cc1
InChIInChI=1S/C18H16ClNOS2/c1-3-11(2)12-4-7-14(8-5-12)20-17(22)15-9-6-13(19)10-16(15)21-18(20)23/h4-11H,3H2,1-2H3
InChIKeyHTTRHGFVKVLQOT-UHFFFAOYSA-N
XLogP6.85
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.92
LogP ≤ 56.85
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

7-Chloro-3-(4-isopropylphenyl)-4-thioxo-1,3-benzoxazin-2-one
CID 52941237
3-(4-Isopropylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione
CID 52941397
7-Methyl-3-(4-sec-butylphenyl)-1,3-benzoxazine-2,4-dithione
CID 52941500
6-Fluoro-3-(4-isopropylphenyl)-1,3-benzoxazine-2,4-dithione
CID 52942430
6-Chloro-3-(4-isopropylphenyl)-4-thioxo-1,3-benzoxazin-2-one
CID 52942450
6-Chloro-3-(4-sec-butylphenyl)-4-thioxo-1,3-benzoxazin-2-one
CID 52942500
6-Chloro-3-(4-sec-butylphenyl)-1,3-benzoxazine-2,4-dithione
CID 52942703
3-(4-Tert-butylphenyl)-7-methyl-1,3-benzoxazine-2,4-dithione
CID 52942761
6-Chloro-3-(4-ethylphenyl)-4-thioxo-1,3-benzoxazin-2-one
CID 52942839
6-Chloro-3-(4-isopropylphenyl)-1,3-benzoxazine-2,4-dithione
CID 52943880
7-Chloro-3-(4-ethylphenyl)-4-thioxo-1,3-benzoxazin-2-one
CID 52944814
7-Chloro-3-(4-sec-butylphenyl)-4-thioxo-1,3-benzoxazin-2-one
CID 52946112

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylphenyl)-7-chloro-1,3-benzoxazine-2,4-dithione?
The IUPAC name of 3-(4-butan-2-ylphenyl)-7-chloro-1,3-benzoxazine-2,4-dithione (CID 52941689) is 3-(4-butan-2-ylphenyl)-7-chloro-1,3-benzoxazine-2,4-dithione.
What is the SMILES notation for 3-(4-butan-2-ylphenyl)-7-chloro-1,3-benzoxazine-2,4-dithione?
The canonical SMILES for 3-(4-butan-2-ylphenyl)-7-chloro-1,3-benzoxazine-2,4-dithione is CCC(C)c1ccc(-n2c(=S)oc3cc(Cl)ccc3c2=S)cc1.
What is the InChIKey of 3-(4-butan-2-ylphenyl)-7-chloro-1,3-benzoxazine-2,4-dithione?
The InChIKey is HTTRHGFVKVLQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNOS2/c1-3-11(2)12-4-7-14(8-5-12)20-17(22)15-9-6-13(19)10-16(15)21-18(20)23/h4-11H,3H2,1-2H3.
What are the key properties of 3-(4-butan-2-ylphenyl)-7-chloro-1,3-benzoxazine-2,4-dithione?
3-(4-butan-2-ylphenyl)-7-chloro-1,3-benzoxazine-2,4-dithione has a molecular weight of 361.92 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylphenyl)-7-chloro-1,3-benzoxazine-2,4-dithione is sourced from PubChem (CID 52941689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).