(1S,2S)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylic acid

C9H12O2S2 — CID 22788699

IUPAC(1S,2S)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=C[C@@H]1C1SCCS1
InChIInChI=1S/C9H12O2S2/c10-8(11)6-2-1-3-7(6)9-12-4-5-13-9/h1,3,6-7,9H,2,4-5H2,(H,10,11)/t6-,7-/m0/s1
InChIKeyDTDROXNEKOXPJD-BQBZGAKWSA-N
MW216.33 g/mol
LogP2.07
Rot. Bonds2

About (1S,2S)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylic acid

(1S,2S)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylic acid (PubChem CID 22788699) has the molecular formula C9H12O2S2 and a molecular weight of 216.33 g/mol. Its IUPAC name is (1S,2S)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylic acid
PubChem CID22788699
Molecular FormulaC9H12O2S2
Molecular Weight216.33 g/mol
Exact Mass216.03
IUPAC Name(1S,2S)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=C[C@@H]1C1SCCS1
InChIInChI=1S/C9H12O2S2/c10-8(11)6-2-1-3-7(6)9-12-4-5-13-9/h1,3,6-7,9H,2,4-5H2,(H,10,11)/t6-,7-/m0/s1
InChIKeyDTDROXNEKOXPJD-BQBZGAKWSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1S,2S)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylic acid?
The IUPAC name of (1S,2S)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylic acid (CID 22788699) is (1S,2S)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,2S)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,2S)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=C[C@@H]1C1SCCS1.
What is the InChIKey of (1S,2S)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylic acid?
The InChIKey is DTDROXNEKOXPJD-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H12O2S2/c10-8(11)6-2-1-3-7(6)9-12-4-5-13-9/h1,3,6-7,9H,2,4-5H2,(H,10,11)/t6-,7-/m0/s1.
What are the key properties of (1S,2S)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylic acid?
(1S,2S)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylic acid has a molecular weight of 216.33 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 22788699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).