4-[1-(2-sulfanylacetyl)oxycyclopentyl]benzoic acid

C14H16O4S — CID 168744688

IUPAC4-[1-(2-sulfanylacetyl)oxycyclopentyl]benzoic acid
SMILESO=C(CS)OC1(c2ccc(C(=O)O)cc2)CCCC1
InChIInChI=1S/C14H16O4S/c15-12(9-19)18-14(7-1-2-8-14)11-5-3-10(4-6-11)13(16)17/h3-6,19H,1-2,7-9H2,(H,16,17)
InChIKeyWBBHZTGVOCQETN-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.63
Rot. Bonds4

About 4-[1-(2-sulfanylacetyl)oxycyclopentyl]benzoic acid

4-[1-(2-sulfanylacetyl)oxycyclopentyl]benzoic acid (PubChem CID 168744688) has the molecular formula C14H16O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-[1-(2-sulfanylacetyl)oxycyclopentyl]benzoic acid.

Molecular Properties

Compound Name4-[1-(2-sulfanylacetyl)oxycyclopentyl]benzoic acid
PubChem CID168744688
Molecular FormulaC14H16O4S
Molecular Weight280.35 g/mol
Exact Mass280.08
IUPAC Name4-[1-(2-sulfanylacetyl)oxycyclopentyl]benzoic acid
SMILESO=C(CS)OC1(c2ccc(C(=O)O)cc2)CCCC1
InChIInChI=1S/C14H16O4S/c15-12(9-19)18-14(7-1-2-8-14)11-5-3-10(4-6-11)13(16)17/h3-6,19H,1-2,7-9H2,(H,16,17)
InChIKeyWBBHZTGVOCQETN-UHFFFAOYSA-N
XLogP2.63
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-sulfanylacetyl)oxycyclopentyl]benzoic acid?
The IUPAC name of 4-[1-(2-sulfanylacetyl)oxycyclopentyl]benzoic acid (CID 168744688) is 4-[1-(2-sulfanylacetyl)oxycyclopentyl]benzoic acid.
What is the SMILES notation for 4-[1-(2-sulfanylacetyl)oxycyclopentyl]benzoic acid?
The canonical SMILES for 4-[1-(2-sulfanylacetyl)oxycyclopentyl]benzoic acid is O=C(CS)OC1(c2ccc(C(=O)O)cc2)CCCC1.
What is the InChIKey of 4-[1-(2-sulfanylacetyl)oxycyclopentyl]benzoic acid?
The InChIKey is WBBHZTGVOCQETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c15-12(9-19)18-14(7-1-2-8-14)11-5-3-10(4-6-11)13(16)17/h3-6,19H,1-2,7-9H2,(H,16,17).
What are the key properties of 4-[1-(2-sulfanylacetyl)oxycyclopentyl]benzoic acid?
4-[1-(2-sulfanylacetyl)oxycyclopentyl]benzoic acid has a molecular weight of 280.35 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-sulfanylacetyl)oxycyclopentyl]benzoic acid is sourced from PubChem (CID 168744688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).