O-methyl 3,4-difluorobenzenecarbothioate

C8H6F2OS — CID 19768553

IUPACO-methyl 3,4-difluorobenzenecarbothioate
SMILESCOC(=S)c1ccc(F)c(F)c1
InChIInChI=1S/C8H6F2OS/c1-11-8(12)5-2-3-6(9)7(10)4-5/h2-4H,1H3
InChIKeyINZTZBDEIQODKK-UHFFFAOYSA-N
MW188.20 g/mol
LogP2.29
Rot. Bonds1

About O-methyl 3,4-difluorobenzenecarbothioate

O-methyl 3,4-difluorobenzenecarbothioate (PubChem CID 19768553) has the molecular formula C8H6F2OS and a molecular weight of 188.20 g/mol. Its IUPAC name is O-methyl 3,4-difluorobenzenecarbothioate.

Molecular Properties

Compound NameO-methyl 3,4-difluorobenzenecarbothioate
PubChem CID19768553
Molecular FormulaC8H6F2OS
Molecular Weight188.20 g/mol
Exact Mass188.01
IUPAC NameO-methyl 3,4-difluorobenzenecarbothioate
SMILESCOC(=S)c1ccc(F)c(F)c1
InChIInChI=1S/C8H6F2OS/c1-11-8(12)5-2-3-6(9)7(10)4-5/h2-4H,1H3
InChIKeyINZTZBDEIQODKK-UHFFFAOYSA-N
XLogP2.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-difluorobenzenecarbothiohydrazide
CID 91618835
methyl 3-(3,4-difluorophenyl)-3-oxopropanoate
CID 79023808
4-[(E)-1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-1,2-difluorobenzene
CID 139790694
1-(3,4-difluorophenyl)-2-methoxy-2-methylpropan-1-one
CID 79197155
3,4-difluorobenzenecarboperoxoic acid
CID 171800921
N-cyano-3,4-difluorobenzamide
CID 79195155
4-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-1,2-difluorobenzene
CID 139790652
1-(3,4-difluorophenyl)-4-methoxybutan-1-one
CID 62622615
(3,4-difluorophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 146006227
methyl (2R)-2-[(3,4-difluorobenzoyl)amino]-3-hydroxypropanoate
CID 9277581
1-(3,4-difluorophenyl)pentane-1,3-dione
CID 23234486
(3,4-difluorophenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 43561111

Frequently Asked Questions

What is the IUPAC name of O-methyl 3,4-difluorobenzenecarbothioate?
The IUPAC name of O-methyl 3,4-difluorobenzenecarbothioate (CID 19768553) is O-methyl 3,4-difluorobenzenecarbothioate.
What is the SMILES notation for O-methyl 3,4-difluorobenzenecarbothioate?
The canonical SMILES for O-methyl 3,4-difluorobenzenecarbothioate is COC(=S)c1ccc(F)c(F)c1.
What is the InChIKey of O-methyl 3,4-difluorobenzenecarbothioate?
The InChIKey is INZTZBDEIQODKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2OS/c1-11-8(12)5-2-3-6(9)7(10)4-5/h2-4H,1H3.
What are the key properties of O-methyl 3,4-difluorobenzenecarbothioate?
O-methyl 3,4-difluorobenzenecarbothioate has a molecular weight of 188.20 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 3,4-difluorobenzenecarbothioate is sourced from PubChem (CID 19768553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).