2-fluoro-3-(oxetan-3-yloxymethyl)benzenecarbothioamide

C11H12FNO2S — CID 107116175

IUPAC2-fluoro-3-(oxetan-3-yloxymethyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(COC2COC2)c1F
InChIInChI=1S/C11H12FNO2S/c12-10-7(4-15-8-5-14-6-8)2-1-3-9(10)11(13)16/h1-3,8H,4-6H2,(H2,13,16)
InChIKeyBDYSWCZQTGIOGS-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.38
Rot. Bonds4

About 2-fluoro-3-(oxetan-3-yloxymethyl)benzenecarbothioamide

2-fluoro-3-(oxetan-3-yloxymethyl)benzenecarbothioamide (PubChem CID 107116175) has the molecular formula C11H12FNO2S and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-fluoro-3-(oxetan-3-yloxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-3-(oxetan-3-yloxymethyl)benzenecarbothioamide
PubChem CID107116175
Molecular FormulaC11H12FNO2S
Molecular Weight241.29 g/mol
Exact Mass241.06
IUPAC Name2-fluoro-3-(oxetan-3-yloxymethyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(COC2COC2)c1F
InChIInChI=1S/C11H12FNO2S/c12-10-7(4-15-8-5-14-6-8)2-1-3-9(10)11(13)16/h1-3,8H,4-6H2,(H2,13,16)
InChIKeyBDYSWCZQTGIOGS-UHFFFAOYSA-N
XLogP1.38
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclopentyloxymethyl)-2-fluorobenzenecarbothioamide
CID 107115985
3-[(4,4-dimethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide
CID 107116172
3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide
CID 107116003
3-[(2-chlorophenyl)methoxymethyl]-2-fluorobenzenecarbothioamide
CID 107115991
3-(cyclohexyloxymethyl)-2-fluorobenzenecarboximidamide
CID 107118103
3-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116084
3-[(3,3-dimethylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115386
2-[(3,5-dimethylcyclohexyl)oxymethyl]benzenecarbothioamide
CID 64728595
3-(2-butoxyethoxymethyl)-2-fluorobenzenecarbothioamide
CID 107116055
3-[(4-ethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116034
3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115607
3-(1-ethoxypropan-2-yloxymethyl)-2-fluorobenzenecarbothioamide
CID 107116184

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(oxetan-3-yloxymethyl)benzenecarbothioamide?
The IUPAC name of 2-fluoro-3-(oxetan-3-yloxymethyl)benzenecarbothioamide (CID 107116175) is 2-fluoro-3-(oxetan-3-yloxymethyl)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-3-(oxetan-3-yloxymethyl)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-3-(oxetan-3-yloxymethyl)benzenecarbothioamide is NC(=S)c1cccc(COC2COC2)c1F.
What is the InChIKey of 2-fluoro-3-(oxetan-3-yloxymethyl)benzenecarbothioamide?
The InChIKey is BDYSWCZQTGIOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2S/c12-10-7(4-15-8-5-14-6-8)2-1-3-9(10)11(13)16/h1-3,8H,4-6H2,(H2,13,16).
What are the key properties of 2-fluoro-3-(oxetan-3-yloxymethyl)benzenecarbothioamide?
2-fluoro-3-(oxetan-3-yloxymethyl)benzenecarbothioamide has a molecular weight of 241.29 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(oxetan-3-yloxymethyl)benzenecarbothioamide is sourced from PubChem (CID 107116175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).