4,5,6-trichloro-3H-1,3-benzoxazole-2-thione

C7H2Cl3NOS — CID 689425

IUPAC4,5,6-trichloro-3H-1,3-benzoxazole-2-thione
SMILESS=c1[nH]c2c(Cl)c(Cl)c(Cl)cc2o1
InChIInChI=1S/C7H2Cl3NOS/c8-2-1-3-6(5(10)4(2)9)11-7(13)12-3/h1H,(H,11,13)
InChIKeyLYAOHUVQTBMDDG-UHFFFAOYSA-N
MW254.53 g/mol
LogP4.45
Rot. Bonds

About 4,5,6-trichloro-3H-1,3-benzoxazole-2-thione

4,5,6-trichloro-3H-1,3-benzoxazole-2-thione (PubChem CID 689425) has the molecular formula C7H2Cl3NOS and a molecular weight of 254.53 g/mol. Its IUPAC name is 4,5,6-trichloro-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name4,5,6-trichloro-3H-1,3-benzoxazole-2-thione
PubChem CID689425
Molecular FormulaC7H2Cl3NOS
Molecular Weight254.53 g/mol
Exact Mass252.89
IUPAC Name4,5,6-trichloro-3H-1,3-benzoxazole-2-thione
SMILESS=c1[nH]c2c(Cl)c(Cl)c(Cl)cc2o1
InChIInChI=1S/C7H2Cl3NOS/c8-2-1-3-6(5(10)4(2)9)11-7(13)12-3/h1H,(H,11,13)
InChIKeyLYAOHUVQTBMDDG-UHFFFAOYSA-N
XLogP4.45
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.53
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trichloro-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 4,5,6-trichloro-3H-1,3-benzoxazole-2-thione (CID 689425) is 4,5,6-trichloro-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 4,5,6-trichloro-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 4,5,6-trichloro-3H-1,3-benzoxazole-2-thione is S=c1[nH]c2c(Cl)c(Cl)c(Cl)cc2o1.
What is the InChIKey of 4,5,6-trichloro-3H-1,3-benzoxazole-2-thione?
The InChIKey is LYAOHUVQTBMDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Cl3NOS/c8-2-1-3-6(5(10)4(2)9)11-7(13)12-3/h1H,(H,11,13).
What are the key properties of 4,5,6-trichloro-3H-1,3-benzoxazole-2-thione?
4,5,6-trichloro-3H-1,3-benzoxazole-2-thione has a molecular weight of 254.53 g/mol, XLogP of 4.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trichloro-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 689425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).