3-(1-ethylcyclopropyl)-2-sulfanylidenepropanoic acid

C8H12O2S — CID 88643398

IUPAC3-(1-ethylcyclopropyl)-2-sulfanylidenepropanoic acid
SMILESCCC1(CC(=S)C(=O)O)CC1
InChIInChI=1S/C8H12O2S/c1-2-8(3-4-8)5-6(11)7(9)10/h2-5H2,1H3,(H,9,10)
InChIKeyYZULICKOKKDOKB-UHFFFAOYSA-N
MW172.25 g/mol
LogP2.02
Rot. Bonds4

About 3-(1-ethylcyclopropyl)-2-sulfanylidenepropanoic acid

3-(1-ethylcyclopropyl)-2-sulfanylidenepropanoic acid (PubChem CID 88643398) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 3-(1-ethylcyclopropyl)-2-sulfanylidenepropanoic acid.

Molecular Properties

Compound Name3-(1-ethylcyclopropyl)-2-sulfanylidenepropanoic acid
PubChem CID88643398
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name3-(1-ethylcyclopropyl)-2-sulfanylidenepropanoic acid
SMILESCCC1(CC(=S)C(=O)O)CC1
InChIInChI=1S/C8H12O2S/c1-2-8(3-4-8)5-6(11)7(9)10/h2-5H2,1H3,(H,9,10)
InChIKeyYZULICKOKKDOKB-UHFFFAOYSA-N
XLogP2.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(1-ethylcyclopropyl)acetamide
CID 67691253
4,4-diethyl-1-methylcyclohexane-1-carboxylic acid
CID 167456662
2-[(1-ethylcyclopentyl)methylamino]-2-oxoacetic acid
CID 104768310
1,1-diethylcyclopropane;ethane;propane
CID 162386463
2,3-dioxo-4-sulfanylidenehexanoic acid;dihydrobromide
CID 87846390
2-(4,4-diethylcyclohexyl)acetic acid
CID 123185635
1-[(1-ethylcyclopropyl)methyl]-3-methylthiourea
CID 103734939
ethyl 2-(4-ethylpiperidin-4-yl)acetate
CID 167523554
2-[1-(butan-2-yloxymethyl)cyclopropyl]acetic acid
CID 65496990
2-(1-ethylcyclopentyl)-2-oxoacetic acid
CID 66611187
2-(1-dodecylcyclopropyl)acetic acid
CID 21495392
N-[2-(1-ethylcyclopropyl)ethyl]-N-methylacetamide
CID 174286871

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylcyclopropyl)-2-sulfanylidenepropanoic acid?
The IUPAC name of 3-(1-ethylcyclopropyl)-2-sulfanylidenepropanoic acid (CID 88643398) is 3-(1-ethylcyclopropyl)-2-sulfanylidenepropanoic acid.
What is the SMILES notation for 3-(1-ethylcyclopropyl)-2-sulfanylidenepropanoic acid?
The canonical SMILES for 3-(1-ethylcyclopropyl)-2-sulfanylidenepropanoic acid is CCC1(CC(=S)C(=O)O)CC1.
What is the InChIKey of 3-(1-ethylcyclopropyl)-2-sulfanylidenepropanoic acid?
The InChIKey is YZULICKOKKDOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-2-8(3-4-8)5-6(11)7(9)10/h2-5H2,1H3,(H,9,10).
What are the key properties of 3-(1-ethylcyclopropyl)-2-sulfanylidenepropanoic acid?
3-(1-ethylcyclopropyl)-2-sulfanylidenepropanoic acid has a molecular weight of 172.25 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylcyclopropyl)-2-sulfanylidenepropanoic acid is sourced from PubChem (CID 88643398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).