N-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2-sulfanylacetamide

C12H16FNO2S — CID 115167384

IUPACN-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2-sulfanylacetamide
SMILESCCOc1ccc(CCNC(=O)CS)cc1F
InChIInChI=1S/C12H16FNO2S/c1-2-16-11-4-3-9(7-10(11)13)5-6-14-12(15)8-17/h3-4,7,17H,2,5-6,8H2,1H3,(H,14,15)
InChIKeyVBHPGALASQHTBR-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.81
Rot. Bonds6

About N-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2-sulfanylacetamide

N-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2-sulfanylacetamide (PubChem CID 115167384) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is N-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2-sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2-sulfanylacetamide
PubChem CID115167384
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC NameN-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2-sulfanylacetamide
SMILESCCOc1ccc(CCNC(=O)CS)cc1F
InChIInChI=1S/C12H16FNO2S/c1-2-16-11-4-3-9(7-10(11)13)5-6-14-12(15)8-17/h3-4,7,17H,2,5-6,8H2,1H3,(H,14,15)
InChIKeyVBHPGALASQHTBR-UHFFFAOYSA-N
XLogP1.81
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[2-(4-ethoxy-3-fluorophenyl)ethyl]butanamide
CID 115155420
N-[2-(4-ethoxy-3-fluorophenyl)ethyl]-4-hydroxybutanamide
CID 115163095
N-[2-(4-ethoxy-3-fluorophenyl)ethyl]-4-methoxybenzamide
CID 110788878
2-[2-(4-ethoxy-3-fluorophenyl)ethylamino]ethanol
CID 98014591
2-(4-ethoxy-3-fluorophenyl)-N-(hydrazinylmethyl)ethanamine
CID 115261118
1-[(4-ethoxy-3-fluorophenyl)methyl]-3-propylurea
CID 110775057
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-fluorophenyl)acetamide
CID 26120183
N-(2-chloroethyl)-2-(4-ethoxy-3-fluorophenyl)ethanamine
CID 115215056
4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 95447270
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylsulfanylacetamide
CID 112763526
3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 16574764
1-(4-ethoxy-3-fluorophenyl)propan-2-one
CID 82491351

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2-sulfanylacetamide?
The IUPAC name of N-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2-sulfanylacetamide (CID 115167384) is N-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2-sulfanylacetamide.
What is the SMILES notation for N-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2-sulfanylacetamide?
The canonical SMILES for N-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2-sulfanylacetamide is CCOc1ccc(CCNC(=O)CS)cc1F.
What is the InChIKey of N-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2-sulfanylacetamide?
The InChIKey is VBHPGALASQHTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-2-16-11-4-3-9(7-10(11)13)5-6-14-12(15)8-17/h3-4,7,17H,2,5-6,8H2,1H3,(H,14,15).
What are the key properties of N-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2-sulfanylacetamide?
N-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2-sulfanylacetamide has a molecular weight of 257.33 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2-sulfanylacetamide is sourced from PubChem (CID 115167384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).