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

C10H14O2S2 — CID 22788697

IUPAC(1R,5S)-4-(1,3-dithiolan-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid
SMILESC[C@@H]1C(C2SCCS2)C=C[C@H]1C(=O)O
InChIInChI=1S/C10H14O2S2/c1-6-7(9(11)12)2-3-8(6)10-13-4-5-14-10/h2-3,6-8,10H,4-5H2,1H3,(H,11,12)/t6-,7+,8?/m0/s1
InChIKeyVFZKSNAGMQNGRR-KJFJCRTCSA-N
MW230.35 g/mol
LogP2.32
Rot. Bonds2

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

(1R,5S)-4-(1,3-dithiolan-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid (PubChem CID 22788697) has the molecular formula C10H14O2S2 and a molecular weight of 230.35 g/mol. Its IUPAC name is (1R,5S)-4-(1,3-dithiolan-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-4-(1,3-dithiolan-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid
PubChem CID22788697
Molecular FormulaC10H14O2S2
Molecular Weight230.35 g/mol
Exact Mass230.04
IUPAC Name(1R,5S)-4-(1,3-dithiolan-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid
SMILESC[C@@H]1C(C2SCCS2)C=C[C@H]1C(=O)O
InChIInChI=1S/C10H14O2S2/c1-6-7(9(11)12)2-3-8(6)10-13-4-5-14-10/h2-3,6-8,10H,4-5H2,1H3,(H,11,12)/t6-,7+,8?/m0/s1
InChIKeyVFZKSNAGMQNGRR-KJFJCRTCSA-N
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.32
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-dithiolan-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid?
The IUPAC name of (1R,5S)-4-(1,3-dithiolan-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid (CID 22788697) is (1R,5S)-4-(1,3-dithiolan-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for (1R,5S)-4-(1,3-dithiolan-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for (1R,5S)-4-(1,3-dithiolan-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid is C[C@@H]1C(C2SCCS2)C=C[C@H]1C(=O)O.
What is the InChIKey of (1R,5S)-4-(1,3-dithiolan-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid?
The InChIKey is VFZKSNAGMQNGRR-KJFJCRTCSA-N. The full InChI is InChI=1S/C10H14O2S2/c1-6-7(9(11)12)2-3-8(6)10-13-4-5-14-10/h2-3,6-8,10H,4-5H2,1H3,(H,11,12)/t6-,7+,8?/m0/s1.
What are the key properties of (1R,5S)-4-(1,3-dithiolan-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid?
(1R,5S)-4-(1,3-dithiolan-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid has a molecular weight of 230.35 g/mol, XLogP of 2.32, 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-dithiolan-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 22788697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).