1-(4-aminosulfanylphenyl)ethanone

C8H9NOS — CID 129026728

IUPAC1-(4-aminosulfanylphenyl)ethanone
SMILESCC(=O)c1ccc(SN)cc1
InChIInChI=1S/C8H9NOS/c1-6(10)7-2-4-8(11-9)5-3-7/h2-5H,9H2,1H3
InChIKeyNHIYGHLNGRXHFH-UHFFFAOYSA-N
MW167.23 g/mol
LogP1.86
Rot. Bonds2

About 1-(4-aminosulfanylphenyl)ethanone

1-(4-aminosulfanylphenyl)ethanone (PubChem CID 129026728) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is 1-(4-aminosulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-aminosulfanylphenyl)ethanone
PubChem CID129026728
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name1-(4-aminosulfanylphenyl)ethanone
SMILESCC(=O)c1ccc(SN)cc1
InChIInChI=1S/C8H9NOS/c1-6(10)7-2-4-8(11-9)5-3-7/h2-5H,9H2,1H3
InChIKeyNHIYGHLNGRXHFH-UHFFFAOYSA-N
XLogP1.86
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminosulfanylphenyl)ethanone;ethane
CID 142198565
1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
1-(4-acetylphenyl)ethanone;methane
CID 159515104
4-aminosulfanylbenzamide
CID 22301586
1-[4-[amino-(methylidene-λ4-sulfanylidene)methyl]phenyl]ethanone
CID 166872049
tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium
CID 44622255
1-[4-(4-iodophenyl)sulfanylphenyl]ethanone
CID 71026335
1-[4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 10634160
[4-(4-acetylphenyl)sulfanylphenyl]sulfanium hexafluorophosphate
CID 142605531
(4-aminosulfanylphenyl)-phenylmethanone
CID 174353142
4-acetyl(11C)benzoic acid
CID 11205952
1-(4-hydroxyphenyl)(211C)ethanone
CID 177408736

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminosulfanylphenyl)ethanone?
The IUPAC name of 1-(4-aminosulfanylphenyl)ethanone (CID 129026728) is 1-(4-aminosulfanylphenyl)ethanone.
What is the SMILES notation for 1-(4-aminosulfanylphenyl)ethanone?
The canonical SMILES for 1-(4-aminosulfanylphenyl)ethanone is CC(=O)c1ccc(SN)cc1.
What is the InChIKey of 1-(4-aminosulfanylphenyl)ethanone?
The InChIKey is NHIYGHLNGRXHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c1-6(10)7-2-4-8(11-9)5-3-7/h2-5H,9H2,1H3.
What are the key properties of 1-(4-aminosulfanylphenyl)ethanone?
1-(4-aminosulfanylphenyl)ethanone has a molecular weight of 167.23 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminosulfanylphenyl)ethanone is sourced from PubChem (CID 129026728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).