3-(3,4-dichlorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione

C15H9Cl2NO2S2 — CID 102213238

IUPAC3-(3,4-dichlorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione
SMILESCOc1ccc2c(=S)n(-c3ccc(Cl)c(Cl)c3)c(=S)oc2c1
InChIInChI=1S/C15H9Cl2NO2S2/c1-19-9-3-4-10-13(7-9)20-15(22)18(14(10)21)8-2-5-11(16)12(17)6-8/h2-7H,1H3
InChIKeyIKBQRLWAPVTJFU-UHFFFAOYSA-N
MW370.28 g/mol
LogP6.00
Rot. Bonds2

About 3-(3,4-dichlorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione

3-(3,4-dichlorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione (PubChem CID 102213238) has the molecular formula C15H9Cl2NO2S2 and a molecular weight of 370.28 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione
PubChem CID102213238
Molecular FormulaC15H9Cl2NO2S2
Molecular Weight370.28 g/mol
Exact Mass368.95
IUPAC Name3-(3,4-dichlorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione
SMILESCOc1ccc2c(=S)n(-c3ccc(Cl)c(Cl)c3)c(=S)oc2c1
InChIInChI=1S/C15H9Cl2NO2S2/c1-19-9-3-4-10-13(7-9)20-15(22)18(14(10)21)8-2-5-11(16)12(17)6-8/h2-7H,1H3
InChIKeyIKBQRLWAPVTJFU-UHFFFAOYSA-N
XLogP6.00
TPSA27.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.28
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione
CID 102213235
3-(3-chlorophenyl)-7-methoxy-4-sulfanylidene-1,3-benzoxazin-2-one
CID 102213228
6-methoxy-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione
CID 71591743
3-(3,4-dichlorophenyl)-7-methoxy-4-methylchromen-2-one
CID 2372490
6-methoxy-3-methyl-1,3-benzoxazole-2-thione
CID 71320502
3-chloro-6-methoxy-2H-[1]benzofuro[3,2-c]pyrazole
CID 25194738
4-ethyl-7-methoxychromene-2-thione
CID 39732354
6,8-dichloro-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione
CID 3008077
3-(3-chloro-4-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 2451777
3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 2948597
3-ethenyl-6-methoxyxanthene-9-thione
CID 89195998
2-(4-fluorophenyl)-7-methoxychromene-4-thione
CID 46232007

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione?
The IUPAC name of 3-(3,4-dichlorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione (CID 102213238) is 3-(3,4-dichlorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione?
The canonical SMILES for 3-(3,4-dichlorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione is COc1ccc2c(=S)n(-c3ccc(Cl)c(Cl)c3)c(=S)oc2c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione?
The InChIKey is IKBQRLWAPVTJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2NO2S2/c1-19-9-3-4-10-13(7-9)20-15(22)18(14(10)21)8-2-5-11(16)12(17)6-8/h2-7H,1H3.
What are the key properties of 3-(3,4-dichlorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione?
3-(3,4-dichlorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione has a molecular weight of 370.28 g/mol, XLogP of 6.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione is sourced from PubChem (CID 102213238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).