1-propylsulfanylcyclopent-3-ene-1-carboxylic acid

C9H14O2S — CID 65353032

IUPAC1-propylsulfanylcyclopent-3-ene-1-carboxylic acid
SMILESCCCSC1(C(=O)O)CC=CC1
InChIInChI=1S/C9H14O2S/c1-2-7-12-9(8(10)11)5-3-4-6-9/h3-4H,2,5-7H2,1H3,(H,10,11)
InChIKeySILISBHBVOCDIH-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.30
Rot. Bonds4

About 1-propylsulfanylcyclopent-3-ene-1-carboxylic acid

1-propylsulfanylcyclopent-3-ene-1-carboxylic acid (PubChem CID 65353032) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is 1-propylsulfanylcyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-propylsulfanylcyclopent-3-ene-1-carboxylic acid
PubChem CID65353032
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name1-propylsulfanylcyclopent-3-ene-1-carboxylic acid
SMILESCCCSC1(C(=O)O)CC=CC1
InChIInChI=1S/C9H14O2S/c1-2-7-12-9(8(10)11)5-3-4-6-9/h3-4H,2,5-7H2,1H3,(H,10,11)
InChIKeySILISBHBVOCDIH-UHFFFAOYSA-N
XLogP2.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.30
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-propylsulfanylcyclopent-3-ene-1-carboxylic acid?
The IUPAC name of 1-propylsulfanylcyclopent-3-ene-1-carboxylic acid (CID 65353032) is 1-propylsulfanylcyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-propylsulfanylcyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for 1-propylsulfanylcyclopent-3-ene-1-carboxylic acid is CCCSC1(C(=O)O)CC=CC1.
What is the InChIKey of 1-propylsulfanylcyclopent-3-ene-1-carboxylic acid?
The InChIKey is SILISBHBVOCDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-2-7-12-9(8(10)11)5-3-4-6-9/h3-4H,2,5-7H2,1H3,(H,10,11).
What are the key properties of 1-propylsulfanylcyclopent-3-ene-1-carboxylic acid?
1-propylsulfanylcyclopent-3-ene-1-carboxylic acid has a molecular weight of 186.28 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfanylcyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 65353032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).