6-methoxy-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione

C16H13NO2S2 — CID 71591743

IUPAC6-methoxy-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione
SMILESCOc1ccc2oc(=S)n(-c3ccc(C)cc3)c(=S)c2c1
InChIInChI=1S/C16H13NO2S2/c1-10-3-5-11(6-4-10)17-15(20)13-9-12(18-2)7-8-14(13)19-16(17)21/h3-9H,1-2H3
InChIKeySYUBNSZWGOLYKU-UHFFFAOYSA-N
MW315.42 g/mol
LogP5.00
Rot. Bonds2

About 6-methoxy-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione

6-methoxy-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione (PubChem CID 71591743) has the molecular formula C16H13NO2S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 6-methoxy-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione.

Molecular Properties

Compound Name6-methoxy-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione
PubChem CID71591743
Molecular FormulaC16H13NO2S2
Molecular Weight315.42 g/mol
Exact Mass315.04
IUPAC Name6-methoxy-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione
SMILESCOc1ccc2oc(=S)n(-c3ccc(C)cc3)c(=S)c2c1
InChIInChI=1S/C16H13NO2S2/c1-10-3-5-11(6-4-10)17-15(20)13-9-12(18-2)7-8-14(13)19-16(17)21/h3-9H,1-2H3
InChIKeySYUBNSZWGOLYKU-UHFFFAOYSA-N
XLogP5.00
TPSA27.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 55.00
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-(3,4-dichlorophenyl)-7-methoxy-1,3-benzoxazine-2,4-dithione
CID 102213238
6-methoxy-2-(4-methylphenyl)chromene-4-thione
CID 100960680
2-methoxy-7-methyldibenzofuran
CID 122387372
6-chloro-3-(4-fluorophenyl)-1,3-benzoxazine-2,4-dithione
CID 71591845
6,8-dichloro-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione
CID 3008077
9-(4-methoxyphenyl)-2,7-dimethylcarbazole
CID 129212267
6-methoxy-3-methyl-1,3-benzoxazole-2-thione
CID 71320502
6-methoxy-2-methyl-1-(4-methylphenyl)benzimidazole
CID 155921327
(1S)-1-(5-methoxy-2-methyl-1-benzofuran-3-yl)ethanamine
CID 28924769
1-(113C)methoxy-4-methylbenzene
CID 166176950
3-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-1-benzofuran
CID 141261100

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione?
The IUPAC name of 6-methoxy-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione (CID 71591743) is 6-methoxy-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione.
What is the SMILES notation for 6-methoxy-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione?
The canonical SMILES for 6-methoxy-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione is COc1ccc2oc(=S)n(-c3ccc(C)cc3)c(=S)c2c1.
What is the InChIKey of 6-methoxy-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione?
The InChIKey is SYUBNSZWGOLYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S2/c1-10-3-5-11(6-4-10)17-15(20)13-9-12(18-2)7-8-14(13)19-16(17)21/h3-9H,1-2H3.
What are the key properties of 6-methoxy-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione?
6-methoxy-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione has a molecular weight of 315.42 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione is sourced from PubChem (CID 71591743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).