6,7-dichloro-3H-1,3-benzoxazole-2-thione

C7H3Cl2NOS — CID 82231103

IUPAC6,7-dichloro-3H-1,3-benzoxazole-2-thione
SMILESS=c1[nH]c2ccc(Cl)c(Cl)c2o1
InChIInChI=1S/C7H3Cl2NOS/c8-3-1-2-4-6(5(3)9)11-7(12)10-4/h1-2H,(H,10,12)
InChIKeyMFNAKYSCTQFSKZ-UHFFFAOYSA-N
MW220.08 g/mol
LogP3.80
Rot. Bonds

About 6,7-dichloro-3H-1,3-benzoxazole-2-thione

6,7-dichloro-3H-1,3-benzoxazole-2-thione (PubChem CID 82231103) has the molecular formula C7H3Cl2NOS and a molecular weight of 220.08 g/mol. Its IUPAC name is 6,7-dichloro-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name6,7-dichloro-3H-1,3-benzoxazole-2-thione
PubChem CID82231103
Molecular FormulaC7H3Cl2NOS
Molecular Weight220.08 g/mol
Exact Mass218.93
IUPAC Name6,7-dichloro-3H-1,3-benzoxazole-2-thione
SMILESS=c1[nH]c2ccc(Cl)c(Cl)c2o1
InChIInChI=1S/C7H3Cl2NOS/c8-3-1-2-4-6(5(3)9)11-7(12)10-4/h1-2H,(H,10,12)
InChIKeyMFNAKYSCTQFSKZ-UHFFFAOYSA-N
XLogP3.80
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.08
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6,7-dichloro-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 6,7-dichloro-3H-1,3-benzoxazole-2-thione (CID 82231103) is 6,7-dichloro-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 6,7-dichloro-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 6,7-dichloro-3H-1,3-benzoxazole-2-thione is S=c1[nH]c2ccc(Cl)c(Cl)c2o1.
What is the InChIKey of 6,7-dichloro-3H-1,3-benzoxazole-2-thione?
The InChIKey is MFNAKYSCTQFSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2NOS/c8-3-1-2-4-6(5(3)9)11-7(12)10-4/h1-2H,(H,10,12).
What are the key properties of 6,7-dichloro-3H-1,3-benzoxazole-2-thione?
6,7-dichloro-3H-1,3-benzoxazole-2-thione has a molecular weight of 220.08 g/mol, XLogP of 3.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 82231103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).