5-chloro-3H-1,3-benzoxazole-2-thione

C7H4ClNOS — CID 708870

IUPAC5-chloro-3H-1,3-benzoxazole-2-thione
SMILESS=c1[nH]c2cc(Cl)ccc2o1
InChIInChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11)
InChIKeyBOBIZYYFYLLRAH-UHFFFAOYSA-N
MW185.64 g/mol
LogP3.14
Rot. Bonds

About 5-chloro-3H-1,3-benzoxazole-2-thione

5-chloro-3H-1,3-benzoxazole-2-thione (PubChem CID 708870) has the molecular formula C7H4ClNOS and a molecular weight of 185.64 g/mol. Its IUPAC name is 5-chloro-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name5-chloro-3H-1,3-benzoxazole-2-thione
PubChem CID708870
Molecular FormulaC7H4ClNOS
Molecular Weight185.64 g/mol
Exact Mass184.97
IUPAC Name5-chloro-3H-1,3-benzoxazole-2-thione
SMILESS=c1[nH]c2cc(Cl)ccc2o1
InChIInChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11)
InChIKeyBOBIZYYFYLLRAH-UHFFFAOYSA-N
XLogP3.14
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.64
LogP ≤ 53.14
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 5-chloro-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 5-chloro-3H-1,3-benzoxazole-2-thione (CID 708870) is 5-chloro-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 5-chloro-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 5-chloro-3H-1,3-benzoxazole-2-thione is S=c1[nH]c2cc(Cl)ccc2o1.
What is the InChIKey of 5-chloro-3H-1,3-benzoxazole-2-thione?
The InChIKey is BOBIZYYFYLLRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11).
What are the key properties of 5-chloro-3H-1,3-benzoxazole-2-thione?
5-chloro-3H-1,3-benzoxazole-2-thione has a molecular weight of 185.64 g/mol, XLogP of 3.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 708870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).