(1R,5S)-4-(1,3-dithian-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid

C11H16O2S2 — CID 22788695

IUPAC(1R,5S)-4-(1,3-dithian-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid
SMILESC[C@@H]1C(C2SCCCS2)C=C[C@H]1C(=O)O
InChIInChI=1S/C11H16O2S2/c1-7-8(10(12)13)3-4-9(7)11-14-5-2-6-15-11/h3-4,7-9,11H,2,5-6H2,1H3,(H,12,13)/t7-,8+,9?/m0/s1
InChIKeyDHXYIQXHKZLOBQ-ZQTLJVIJSA-N
MW244.38 g/mol
LogP2.71
Rot. Bonds2

About (1R,5S)-4-(1,3-dithian-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid

(1R,5S)-4-(1,3-dithian-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid (PubChem CID 22788695) has the molecular formula C11H16O2S2 and a molecular weight of 244.38 g/mol. Its IUPAC name is (1R,5S)-4-(1,3-dithian-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-4-(1,3-dithian-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid
PubChem CID22788695
Molecular FormulaC11H16O2S2
Molecular Weight244.38 g/mol
Exact Mass244.06
IUPAC Name(1R,5S)-4-(1,3-dithian-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid
SMILESC[C@@H]1C(C2SCCCS2)C=C[C@H]1C(=O)O
InChIInChI=1S/C11H16O2S2/c1-7-8(10(12)13)3-4-9(7)11-14-5-2-6-15-11/h3-4,7-9,11H,2,5-6H2,1H3,(H,12,13)/t7-,8+,9?/m0/s1
InChIKeyDHXYIQXHKZLOBQ-ZQTLJVIJSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.71
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 (1R,5S)-4-(1,3-dithian-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid?
The IUPAC name of (1R,5S)-4-(1,3-dithian-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid (CID 22788695) is (1R,5S)-4-(1,3-dithian-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for (1R,5S)-4-(1,3-dithian-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for (1R,5S)-4-(1,3-dithian-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid is C[C@@H]1C(C2SCCCS2)C=C[C@H]1C(=O)O.
What is the InChIKey of (1R,5S)-4-(1,3-dithian-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid?
The InChIKey is DHXYIQXHKZLOBQ-ZQTLJVIJSA-N. The full InChI is InChI=1S/C11H16O2S2/c1-7-8(10(12)13)3-4-9(7)11-14-5-2-6-15-11/h3-4,7-9,11H,2,5-6H2,1H3,(H,12,13)/t7-,8+,9?/m0/s1.
What are the key properties of (1R,5S)-4-(1,3-dithian-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid?
(1R,5S)-4-(1,3-dithian-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid has a molecular weight of 244.38 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-4-(1,3-dithian-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 22788695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).