2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione

C15H15NO2S — CID 974145

IUPAC2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione
SMILESCOc1cccc(-c2nc(=S)c3c(o2)CCCC3)c1
InChIInChI=1S/C15H15NO2S/c1-17-11-6-4-5-10(9-11)14-16-15(19)12-7-2-3-8-13(12)18-14/h4-6,9H,2-3,7-8H2,1H3
InChIKeyPZVAKNPWAOKJAU-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.96
Rot. Bonds2

About 2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione

2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione (PubChem CID 974145) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione
PubChem CID974145
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione
SMILESCOc1cccc(-c2nc(=S)c3c(o2)CCCC3)c1
InChIInChI=1S/C15H15NO2S/c1-17-11-6-4-5-10(9-11)14-16-15(19)12-7-2-3-8-13(12)18-14/h4-6,9H,2-3,7-8H2,1H3
InChIKeyPZVAKNPWAOKJAU-UHFFFAOYSA-N
XLogP3.96
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.96
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 2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione?
The IUPAC name of 2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione (CID 974145) is 2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione.
What is the SMILES notation for 2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione?
The canonical SMILES for 2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione is COc1cccc(-c2nc(=S)c3c(o2)CCCC3)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione?
The InChIKey is PZVAKNPWAOKJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-17-11-6-4-5-10(9-11)14-16-15(19)12-7-2-3-8-13(12)18-14/h4-6,9H,2-3,7-8H2,1H3.
What are the key properties of 2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione?
2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione has a molecular weight of 273.36 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione is sourced from PubChem (CID 974145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).