1-ethylsulfanylcyclopent-3-ene-1-carboxylic acid

C8H12O2S — CID 65353031

IUPAC1-ethylsulfanylcyclopent-3-ene-1-carboxylic acid
SMILESCCSC1(C(=O)O)CC=CC1
InChIInChI=1S/C8H12O2S/c1-2-11-8(7(9)10)5-3-4-6-8/h3-4H,2,5-6H2,1H3,(H,9,10)
InChIKeyKNGHFZZJXPAGQI-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.91
Rot. Bonds3

About 1-ethylsulfanylcyclopent-3-ene-1-carboxylic acid

1-ethylsulfanylcyclopent-3-ene-1-carboxylic acid (PubChem CID 65353031) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 1-ethylsulfanylcyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-ethylsulfanylcyclopent-3-ene-1-carboxylic acid
PubChem CID65353031
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name1-ethylsulfanylcyclopent-3-ene-1-carboxylic acid
SMILESCCSC1(C(=O)O)CC=CC1
InChIInChI=1S/C8H12O2S/c1-2-11-8(7(9)10)5-3-4-6-8/h3-4H,2,5-6H2,1H3,(H,9,10)
InChIKeyKNGHFZZJXPAGQI-UHFFFAOYSA-N
XLogP1.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanylcyclopent-3-ene-1-carboxylic acid?
The IUPAC name of 1-ethylsulfanylcyclopent-3-ene-1-carboxylic acid (CID 65353031) is 1-ethylsulfanylcyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-ethylsulfanylcyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for 1-ethylsulfanylcyclopent-3-ene-1-carboxylic acid is CCSC1(C(=O)O)CC=CC1.
What is the InChIKey of 1-ethylsulfanylcyclopent-3-ene-1-carboxylic acid?
The InChIKey is KNGHFZZJXPAGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-2-11-8(7(9)10)5-3-4-6-8/h3-4H,2,5-6H2,1H3,(H,9,10).
What are the key properties of 1-ethylsulfanylcyclopent-3-ene-1-carboxylic acid?
1-ethylsulfanylcyclopent-3-ene-1-carboxylic acid has a molecular weight of 172.25 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanylcyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 65353031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).