3-(2H-benzotriazol-5-yl)-6,8-dichloro-4H-1,3-benzoxazine-2-thione

C14H8Cl2N4OS — CID 167363888

IUPAC3-(2H-benzotriazol-5-yl)-6,8-dichloro-4H-1,3-benzoxazine-2-thione
SMILESS=C1Oc2c(Cl)cc(Cl)cc2CN1c1ccc2n[nH]nc2c1
InChIInChI=1S/C14H8Cl2N4OS/c15-8-3-7-6-20(14(22)21-13(7)10(16)4-8)9-1-2-11-12(5-9)18-19-17-11/h1-5H,6H2,(H,17,18,19)
InChIKeyUFHXQQSHPAXROH-UHFFFAOYSA-N
MW351.22 g/mol
LogP3.95
Rot. Bonds1

About 3-(2H-benzotriazol-5-yl)-6,8-dichloro-4H-1,3-benzoxazine-2-thione

3-(2H-benzotriazol-5-yl)-6,8-dichloro-4H-1,3-benzoxazine-2-thione (PubChem CID 167363888) has the molecular formula C14H8Cl2N4OS and a molecular weight of 351.22 g/mol. Its IUPAC name is 3-(2H-benzotriazol-5-yl)-6,8-dichloro-4H-1,3-benzoxazine-2-thione.

Molecular Properties

Compound Name3-(2H-benzotriazol-5-yl)-6,8-dichloro-4H-1,3-benzoxazine-2-thione
PubChem CID167363888
Molecular FormulaC14H8Cl2N4OS
Molecular Weight351.22 g/mol
Exact Mass349.98
IUPAC Name3-(2H-benzotriazol-5-yl)-6,8-dichloro-4H-1,3-benzoxazine-2-thione
SMILESS=C1Oc2c(Cl)cc(Cl)cc2CN1c1ccc2n[nH]nc2c1
InChIInChI=1S/C14H8Cl2N4OS/c15-8-3-7-6-20(14(22)21-13(7)10(16)4-8)9-1-2-11-12(5-9)18-19-17-11/h1-5H,6H2,(H,17,18,19)
InChIKeyUFHXQQSHPAXROH-UHFFFAOYSA-N
XLogP3.95
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 53.95
H-Bond Donors ≤ 51
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 3-(2H-benzotriazol-5-yl)-6,8-dichloro-4H-1,3-benzoxazine-2-thione?
The IUPAC name of 3-(2H-benzotriazol-5-yl)-6,8-dichloro-4H-1,3-benzoxazine-2-thione (CID 167363888) is 3-(2H-benzotriazol-5-yl)-6,8-dichloro-4H-1,3-benzoxazine-2-thione.
What is the SMILES notation for 3-(2H-benzotriazol-5-yl)-6,8-dichloro-4H-1,3-benzoxazine-2-thione?
The canonical SMILES for 3-(2H-benzotriazol-5-yl)-6,8-dichloro-4H-1,3-benzoxazine-2-thione is S=C1Oc2c(Cl)cc(Cl)cc2CN1c1ccc2n[nH]nc2c1.
What is the InChIKey of 3-(2H-benzotriazol-5-yl)-6,8-dichloro-4H-1,3-benzoxazine-2-thione?
The InChIKey is UFHXQQSHPAXROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N4OS/c15-8-3-7-6-20(14(22)21-13(7)10(16)4-8)9-1-2-11-12(5-9)18-19-17-11/h1-5H,6H2,(H,17,18,19).
What are the key properties of 3-(2H-benzotriazol-5-yl)-6,8-dichloro-4H-1,3-benzoxazine-2-thione?
3-(2H-benzotriazol-5-yl)-6,8-dichloro-4H-1,3-benzoxazine-2-thione has a molecular weight of 351.22 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-benzotriazol-5-yl)-6,8-dichloro-4H-1,3-benzoxazine-2-thione is sourced from PubChem (CID 167363888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).