O-methyl 5-chloro-1,3-benzoxazole-2-carbothioate

C9H6ClNO2S — CID 119089889

IUPACO-methyl 5-chloro-1,3-benzoxazole-2-carbothioate
SMILESCOC(=S)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C9H6ClNO2S/c1-12-9(14)8-11-6-4-5(10)2-3-7(6)13-8/h2-4H,1H3
InChIKeyKMZKVZQLVQYXOM-UHFFFAOYSA-N
MW227.67 g/mol
LogP2.80
Rot. Bonds1

About O-methyl 5-chloro-1,3-benzoxazole-2-carbothioate

O-methyl 5-chloro-1,3-benzoxazole-2-carbothioate (PubChem CID 119089889) has the molecular formula C9H6ClNO2S and a molecular weight of 227.67 g/mol. Its IUPAC name is O-methyl 5-chloro-1,3-benzoxazole-2-carbothioate.

Molecular Properties

Compound NameO-methyl 5-chloro-1,3-benzoxazole-2-carbothioate
PubChem CID119089889
Molecular FormulaC9H6ClNO2S
Molecular Weight227.67 g/mol
Exact Mass226.98
IUPAC NameO-methyl 5-chloro-1,3-benzoxazole-2-carbothioate
SMILESCOC(=S)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C9H6ClNO2S/c1-12-9(14)8-11-6-4-5(10)2-3-7(6)13-8/h2-4H,1H3
InChIKeyKMZKVZQLVQYXOM-UHFFFAOYSA-N
XLogP2.80
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium 5-chloro-1,3-benzoxazole-2-carboxylate
CID 156621025
2-bromo-1-(5-chloro-1,3-benzoxazol-2-yl)ethanone
CID 131191319
5-chloro-2-methyl-1,3-benzoxazole
CID 29510
2-(5-chloro-1,3-benzoxazol-2-yl)-3-(dimethylamino)prop-2-enal
CID 131866147
1-(5-chloro-1,3-benzoxazol-2-yl)prop-1-en-2-ol
CID 136755171
(Z)-1-(5-chloro-1,3-benzoxazol-2-yl)prop-1-en-2-ol
CID 135996985
methyl 2-chloro-5-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 5182519
5-chloro-2-(3,5-dimethoxyphenyl)-1,3-benzoxazole
CID 839464
5-chloro-2-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole
CID 827452
2-(5-chloro-1,3-benzoxazol-2-yl)-N-ethylpropan-2-amine
CID 62818523
ethyl (Z)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-methoxyphenyl)prop-2-enoate
CID 70456671
5-chloro-2-(1-chloroethyl)-1,3-benzoxazole
CID 43115623

Frequently Asked Questions

What is the IUPAC name of O-methyl 5-chloro-1,3-benzoxazole-2-carbothioate?
The IUPAC name of O-methyl 5-chloro-1,3-benzoxazole-2-carbothioate (CID 119089889) is O-methyl 5-chloro-1,3-benzoxazole-2-carbothioate.
What is the SMILES notation for O-methyl 5-chloro-1,3-benzoxazole-2-carbothioate?
The canonical SMILES for O-methyl 5-chloro-1,3-benzoxazole-2-carbothioate is COC(=S)c1nc2cc(Cl)ccc2o1.
What is the InChIKey of O-methyl 5-chloro-1,3-benzoxazole-2-carbothioate?
The InChIKey is KMZKVZQLVQYXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2S/c1-12-9(14)8-11-6-4-5(10)2-3-7(6)13-8/h2-4H,1H3.
What are the key properties of O-methyl 5-chloro-1,3-benzoxazole-2-carbothioate?
O-methyl 5-chloro-1,3-benzoxazole-2-carbothioate has a molecular weight of 227.67 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 5-chloro-1,3-benzoxazole-2-carbothioate is sourced from PubChem (CID 119089889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).