2-[(4-fluorophenyl)methylsulfonyl]ethanethioamide

C9H10FNO2S2 — CID 2781866

IUPAC2-[(4-fluorophenyl)methylsulfonyl]ethanethioamide
SMILESNC(=S)CS(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C9H10FNO2S2/c10-8-3-1-7(2-4-8)5-15(12,13)6-9(11)14/h1-4H,5-6H2,(H2,11,14)
InChIKeyAXJXBGORVIHNEY-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.03
Rot. Bonds4

About 2-[(4-fluorophenyl)methylsulfonyl]ethanethioamide

2-[(4-fluorophenyl)methylsulfonyl]ethanethioamide (PubChem CID 2781866) has the molecular formula C9H10FNO2S2 and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfonyl]ethanethioamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfonyl]ethanethioamide
PubChem CID2781866
Molecular FormulaC9H10FNO2S2
Molecular Weight247.32 g/mol
Exact Mass247.01
IUPAC Name2-[(4-fluorophenyl)methylsulfonyl]ethanethioamide
SMILESNC(=S)CS(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C9H10FNO2S2/c10-8-3-1-7(2-4-8)5-15(12,13)6-9(11)14/h1-4H,5-6H2,(H2,11,14)
InChIKeyAXJXBGORVIHNEY-UHFFFAOYSA-N
XLogP1.03
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.03
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

N-[2-(benzylsulfanyl)ethyl]methanesulfonamide
CID 2197817
2-[[[3-(Trifluoromethyl)phenyl]methyl]sulfonyl]ethanethioamide
CID 2777473
2-(4-Fluorobenzylsulphonyl)acetamidoxime
CID 9580386
2-[(4-fluorophenyl)methylsulfonyl]-N,N-dimethylethanamine
CID 73053532
2-(4-fluorophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
CID 9860799
2-(2-fluorophenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
CID 91591245
CID 5702875
CID 5702875
2-Phenylmethanesulfonylethan-1-amine
CID 24700407
3-Phenylmethanesulfonylpropan-1-amine
CID 24703399
N-ethyl-1-(4-fluorophenyl)methanesulfonamide
CID 17741049
2-[[4-(Trifluoromethyl)phenyl]sulphonyl]ethanethioamide
CID 2744227
2-[(3-fluorophenyl)methylsulfonyl]-N,N-dimethylethanamine
CID 73053528

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfonyl]ethanethioamide?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfonyl]ethanethioamide (CID 2781866) is 2-[(4-fluorophenyl)methylsulfonyl]ethanethioamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfonyl]ethanethioamide?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfonyl]ethanethioamide is NC(=S)CS(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfonyl]ethanethioamide?
The InChIKey is AXJXBGORVIHNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2S2/c10-8-3-1-7(2-4-8)5-15(12,13)6-9(11)14/h1-4H,5-6H2,(H2,11,14).
What are the key properties of 2-[(4-fluorophenyl)methylsulfonyl]ethanethioamide?
2-[(4-fluorophenyl)methylsulfonyl]ethanethioamide has a molecular weight of 247.32 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfonyl]ethanethioamide is sourced from PubChem (CID 2781866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).