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

C7H4ClNOS — CID 2119214

IUPAC6-chloro-3H-1,3-benzoxazole-2-thione
SMILESS=c1[nH]c2ccc(Cl)cc2o1
InChIInChI=1S/C7H4ClNOS/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H,9,11)
InChIKeyHAASPZUBSZGCKU-UHFFFAOYSA-N
MW185.64 g/mol
LogP3.14
Rot. Bonds

About 6-chloro-3H-1,3-benzoxazole-2-thione

6-chloro-3H-1,3-benzoxazole-2-thione (PubChem CID 2119214) has the molecular formula C7H4ClNOS and a molecular weight of 185.64 g/mol. Its IUPAC name is 6-chloro-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name6-chloro-3H-1,3-benzoxazole-2-thione
PubChem CID2119214
Molecular FormulaC7H4ClNOS
Molecular Weight185.64 g/mol
Exact Mass184.97
IUPAC Name6-chloro-3H-1,3-benzoxazole-2-thione
SMILESS=c1[nH]c2ccc(Cl)cc2o1
InChIInChI=1S/C7H4ClNOS/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H,9,11)
InChIKeyHAASPZUBSZGCKU-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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Related Compounds

Chlorzoxazone
CID 2733
6-Chloro-2,3-dihydrobenzoxazol-2-one
CID 29858
2-Mercaptobenzoxazole
CID 712377
5-Chloro-2-mercaptobenzoxazole
CID 708870
7-Chloro-2-mercaptobenzoxazole
CID 4452239
Methyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate
CID 657975
Butyl 6-chloro-2-thioxo-1,3-benzoxazole-3(2H)-carboxylate
CID 535372
5,7-Dichloro-2(3H)-benzoxazolethione
CID 723308
5-Fluorobenzoxazole-2-thiol
CID 10797208
4-Chlorobenzo[D]oxazole-2-thiol
CID 54145530
7-Aminobenzo[D]oxazole-2-thiol
CID 57590538
4,6-Dichlorobenzo[d]oxazole-2-thiol
CID 2798244

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 6-chloro-3H-1,3-benzoxazole-2-thione (CID 2119214) is 6-chloro-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 6-chloro-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 6-chloro-3H-1,3-benzoxazole-2-thione is S=c1[nH]c2ccc(Cl)cc2o1.
What is the InChIKey of 6-chloro-3H-1,3-benzoxazole-2-thione?
The InChIKey is HAASPZUBSZGCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNOS/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H,9,11).
What are the key properties of 6-chloro-3H-1,3-benzoxazole-2-thione?
6-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 6-chloro-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 2119214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).