5,7-dichloro-3H-1,3-benzoxazole-2-thione

C7H3Cl2NOS — CID 723308

IUPAC5,7-dichloro-3H-1,3-benzoxazole-2-thione
SMILESS=c1[nH]c2cc(Cl)cc(Cl)c2o1
InChIInChI=1S/C7H3Cl2NOS/c8-3-1-4(9)6-5(2-3)10-7(12)11-6/h1-2H,(H,10,12)
InChIKeyMSZMZTZSFPXXAC-UHFFFAOYSA-N
MW220.08 g/mol
LogP3.80
Rot. Bonds

About 5,7-dichloro-3H-1,3-benzoxazole-2-thione

5,7-dichloro-3H-1,3-benzoxazole-2-thione (PubChem CID 723308) has the molecular formula C7H3Cl2NOS and a molecular weight of 220.08 g/mol. Its IUPAC name is 5,7-dichloro-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name5,7-dichloro-3H-1,3-benzoxazole-2-thione
PubChem CID723308
Molecular FormulaC7H3Cl2NOS
Molecular Weight220.08 g/mol
Exact Mass218.93
IUPAC Name5,7-dichloro-3H-1,3-benzoxazole-2-thione
SMILESS=c1[nH]c2cc(Cl)cc(Cl)c2o1
InChIInChI=1S/C7H3Cl2NOS/c8-3-1-4(9)6-5(2-3)10-7(12)11-6/h1-2H,(H,10,12)
InChIKeyMSZMZTZSFPXXAC-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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Related Compounds

5-Chloro-2-mercaptobenzoxazole
CID 708870
7-Chloro-2-mercaptobenzoxazole
CID 4452239
6-Chlorobenzoxazole-2(3H)-thione
CID 2119214
6,8-Dichloro[1,2,4]triazolo[3,4-b][1,3]benzoxazole-3(2h)-thione
CID 53327690
4,6-Dichlorobenzo[d]oxazole-2-thiol
CID 2798244
7-Chlorobenzoxazol-2(3H)-one
CID 26368482
6-chloro-5-fluoro-3H-1,3-benzoxazole-2-thione
CID 82230391
5,7-dichloro-3-(difluoromethyl)-2H-1,3-benzoxazole-2-thiol
CID 141732431
4,5,6-Trichloro-1,3-benzoxazole-2(3H)-thione
CID 689425
5,7-Dichloro-3-[(trichloromethyl)sulfanyl]-1,3-benzoxazol-2(3h)-one
CID 234995
5,7-Dichloro-6-methyl-1,3-benzoxazole-2-thiol
CID 1511178
5-Chloro-2,2-bis(methylsulfanyl)-2,3-dihydro-1,3-benzoxazole
CID 71417327

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 5,7-dichloro-3H-1,3-benzoxazole-2-thione (CID 723308) is 5,7-dichloro-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 5,7-dichloro-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 5,7-dichloro-3H-1,3-benzoxazole-2-thione is S=c1[nH]c2cc(Cl)cc(Cl)c2o1.
What is the InChIKey of 5,7-dichloro-3H-1,3-benzoxazole-2-thione?
The InChIKey is MSZMZTZSFPXXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2NOS/c8-3-1-4(9)6-5(2-3)10-7(12)11-6/h1-2H,(H,10,12).
What are the key properties of 5,7-dichloro-3H-1,3-benzoxazole-2-thione?
5,7-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 5,7-dichloro-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 723308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).