1-[3-[(3-aminophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone

C17H19NO2S — CID 79126861

IUPAC1-[3-[(3-aminophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1cccc(N)c1
InChIInChI=1S/C17H19NO2S/c1-3-20-17-8-7-13(12(2)19)9-14(17)11-21-16-6-4-5-15(18)10-16/h4-10H,3,11,18H2,1-2H3
InChIKeyMOBQXURVSRARHB-UHFFFAOYSA-N
MW301.41 g/mol
LogP4.16
Rot. Bonds6

About 1-[3-[(3-aminophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone

1-[3-[(3-aminophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone (PubChem CID 79126861) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-[3-[(3-aminophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(3-aminophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
PubChem CID79126861
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name1-[3-[(3-aminophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1cccc(N)c1
InChIInChI=1S/C17H19NO2S/c1-3-20-17-8-7-13(12(2)19)9-14(17)11-21-16-6-4-5-15(18)10-16/h4-10H,3,11,18H2,1-2H3
InChIKeyMOBQXURVSRARHB-UHFFFAOYSA-N
XLogP4.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 60624649
1-[3-[(3-amino-4-pyridinyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 43299686
1-[3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 43250419
1-[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 60731108
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid
CID 43237581
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135414603
1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 60624668
1-[4-ethoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 60626918
1-[4-ethoxy-3-(3-hydroxybutan-2-ylsulfanylmethyl)phenyl]ethanone
CID 103705798
1-[3-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 8858539
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-N-methylacetamide
CID 31545573
1-[4-ethoxy-3-[(2-methylquinazolin-4-yl)sulfanylmethyl]phenyl]ethanone
CID 7144829

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-aminophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(3-aminophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone (CID 79126861) is 1-[3-[(3-aminophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(3-aminophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(3-aminophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone is CCOc1ccc(C(C)=O)cc1CSc1cccc(N)c1.
What is the InChIKey of 1-[3-[(3-aminophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone?
The InChIKey is MOBQXURVSRARHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-3-20-17-8-7-13(12(2)19)9-14(17)11-21-16-6-4-5-15(18)10-16/h4-10H,3,11,18H2,1-2H3.
What are the key properties of 1-[3-[(3-aminophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone?
1-[3-[(3-aminophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone has a molecular weight of 301.41 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-aminophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone is sourced from PubChem (CID 79126861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).