2-fluoro-6-(2-methylsulfonylethoxy)benzenecarbothioamide

C10H12FNO3S2 — CID 54937287

IUPAC2-fluoro-6-(2-methylsulfonylethoxy)benzenecarbothioamide
SMILESCS(=O)(=O)CCOc1cccc(F)c1C(N)=S
InChIInChI=1S/C10H12FNO3S2/c1-17(13,14)6-5-15-8-4-2-3-7(11)9(8)10(12)16/h2-4H,5-6H2,1H3,(H2,12,16)
InChIKeyMGAWEHPGBABBRP-UHFFFAOYSA-N
MW277.34 g/mol
LogP0.88
Rot. Bonds5

About 2-fluoro-6-(2-methylsulfonylethoxy)benzenecarbothioamide

2-fluoro-6-(2-methylsulfonylethoxy)benzenecarbothioamide (PubChem CID 54937287) has the molecular formula C10H12FNO3S2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-fluoro-6-(2-methylsulfonylethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-(2-methylsulfonylethoxy)benzenecarbothioamide
PubChem CID54937287
Molecular FormulaC10H12FNO3S2
Molecular Weight277.34 g/mol
Exact Mass277.02
IUPAC Name2-fluoro-6-(2-methylsulfonylethoxy)benzenecarbothioamide
SMILESCS(=O)(=O)CCOc1cccc(F)c1C(N)=S
InChIInChI=1S/C10H12FNO3S2/c1-17(13,14)6-5-15-8-4-2-3-7(11)9(8)10(12)16/h2-4H,5-6H2,1H3,(H2,12,16)
InChIKeyMGAWEHPGBABBRP-UHFFFAOYSA-N
XLogP0.88
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-6-(3-phenoxypropoxy)benzenecarbothioamide
CID 62936444
2-fluoro-6-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177656
3-(2-carbamothioyl-3-fluorophenoxy)-2-methylpropanamide
CID 43609488
2-fluoro-6-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarbothioamide
CID 61490971
2-fluoro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide
CID 55108152
2-fluoro-6-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 79515767
2-fluoro-6-(2-methylpentoxy)benzenecarbothioamide
CID 62266227
N-butan-2-yl-2-(2-carbamothioyl-3-fluorophenoxy)acetamide
CID 43609385
2-(2-carbamothioyl-3-fluorophenoxy)propanamide
CID 43609505
2-[(3-chloro-2-fluorophenyl)methoxy]-6-fluorobenzenecarbothioamide
CID 102855950
2-[(2-chloro-4-methylphenyl)methoxy]-6-fluorobenzenecarbothioamide
CID 106863550
2-[(2-chloro-4-fluorophenyl)methoxy]-6-fluorobenzenecarbothioamide
CID 43609343

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(2-methylsulfonylethoxy)benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-(2-methylsulfonylethoxy)benzenecarbothioamide (CID 54937287) is 2-fluoro-6-(2-methylsulfonylethoxy)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-(2-methylsulfonylethoxy)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-(2-methylsulfonylethoxy)benzenecarbothioamide is CS(=O)(=O)CCOc1cccc(F)c1C(N)=S.
What is the InChIKey of 2-fluoro-6-(2-methylsulfonylethoxy)benzenecarbothioamide?
The InChIKey is MGAWEHPGBABBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO3S2/c1-17(13,14)6-5-15-8-4-2-3-7(11)9(8)10(12)16/h2-4H,5-6H2,1H3,(H2,12,16).
What are the key properties of 2-fluoro-6-(2-methylsulfonylethoxy)benzenecarbothioamide?
2-fluoro-6-(2-methylsulfonylethoxy)benzenecarbothioamide has a molecular weight of 277.34 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(2-methylsulfonylethoxy)benzenecarbothioamide is sourced from PubChem (CID 54937287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).