2-acetylcyclopentane-1-carbothioic S-acid

C8H12O2S — CID 139900215

IUPAC2-acetylcyclopentane-1-carbothioic S-acid
SMILESCC(=O)C1CCCC1C(=O)S
InChIInChI=1S/C8H12O2S/c1-5(9)6-3-2-4-7(6)8(10)11/h6-7H,2-4H2,1H3,(H,10,11)
InChIKeyUFWCZKXJHDYYBR-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.45
Rot. Bonds2

About 2-acetylcyclopentane-1-carbothioic S-acid

2-acetylcyclopentane-1-carbothioic S-acid (PubChem CID 139900215) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 2-acetylcyclopentane-1-carbothioic S-acid.

Molecular Properties

Compound Name2-acetylcyclopentane-1-carbothioic S-acid
PubChem CID139900215
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name2-acetylcyclopentane-1-carbothioic S-acid
SMILESCC(=O)C1CCCC1C(=O)S
InChIInChI=1S/C8H12O2S/c1-5(9)6-3-2-4-7(6)8(10)11/h6-7H,2-4H2,1H3,(H,10,11)
InChIKeyUFWCZKXJHDYYBR-UHFFFAOYSA-N
XLogP1.45
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-acetylcyclopentyl)ethanone;cyclopentane;iron
CID 158478466
trans-(1S,2S)-2-acetylcyclopentane-1-carboxylic acid
CID 98774560
(1S)-2-acetylcyclohexane-1-carboxylic acid
CID 126517131
trans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate
CID 131114083
1-(8-acetyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethanone
CID 70178194
1-(2-bromocyclopentyl)ethanone
CID 68839604
5-acetylbicyclo[2.2.1]heptane-2-carbothioic S-acid
CID 89206754
1-[(1S,2R)-2-acetylcyclohexyl]propan-1-one
CID 144530099
1-[(1R,2S)-2-(aminomethyl)cyclopentyl]ethanone
CID 131112690
1-[(1R,2R)-2-chlorocyclohexyl]ethanone
CID 130848700
1-[(1R,2R,6R)-9-azabicyclo[4.2.1]nonan-2-yl]ethanone
CID 93498894
1-(2-aminocyclohexyl)ethanone;ethane
CID 176999507

Frequently Asked Questions

What is the IUPAC name of 2-acetylcyclopentane-1-carbothioic S-acid?
The IUPAC name of 2-acetylcyclopentane-1-carbothioic S-acid (CID 139900215) is 2-acetylcyclopentane-1-carbothioic S-acid.
What is the SMILES notation for 2-acetylcyclopentane-1-carbothioic S-acid?
The canonical SMILES for 2-acetylcyclopentane-1-carbothioic S-acid is CC(=O)C1CCCC1C(=O)S.
What is the InChIKey of 2-acetylcyclopentane-1-carbothioic S-acid?
The InChIKey is UFWCZKXJHDYYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-5(9)6-3-2-4-7(6)8(10)11/h6-7H,2-4H2,1H3,(H,10,11).
What are the key properties of 2-acetylcyclopentane-1-carbothioic S-acid?
2-acetylcyclopentane-1-carbothioic S-acid has a molecular weight of 172.25 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylcyclopentane-1-carbothioic S-acid is sourced from PubChem (CID 139900215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).