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

C10H14O2S2 — CID 22788690

IUPAC(1S,2R)-2-(1,3-dithian-2-yl)cyclopent-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=C[C@H]1C1SCCCS1
InChIInChI=1S/C10H14O2S2/c11-9(12)7-3-1-4-8(7)10-13-5-2-6-14-10/h1,4,7-8,10H,2-3,5-6H2,(H,11,12)/t7-,8+/m0/s1
InChIKeyVLNICYLWXZJJFP-JGVFFNPUSA-N
MW230.35 g/mol
LogP2.46
Rot. Bonds2

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

(1S,2R)-2-(1,3-dithian-2-yl)cyclopent-3-ene-1-carboxylic acid (PubChem CID 22788690) has the molecular formula C10H14O2S2 and a molecular weight of 230.35 g/mol. Its IUPAC name is (1S,2R)-2-(1,3-dithian-2-yl)cyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R)-2-(1,3-dithian-2-yl)cyclopent-3-ene-1-carboxylic acid
PubChem CID22788690
Molecular FormulaC10H14O2S2
Molecular Weight230.35 g/mol
Exact Mass230.04
IUPAC Name(1S,2R)-2-(1,3-dithian-2-yl)cyclopent-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=C[C@H]1C1SCCCS1
InChIInChI=1S/C10H14O2S2/c11-9(12)7-3-1-4-8(7)10-13-5-2-6-14-10/h1,4,7-8,10H,2-3,5-6H2,(H,11,12)/t7-,8+/m0/s1
InChIKeyVLNICYLWXZJJFP-JGVFFNPUSA-N
XLogP2.46
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 ≤ 52.46
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,2R)-2-(1,3-dithian-2-yl)cyclopent-3-ene-1-carboxylic acid?
The IUPAC name of (1S,2R)-2-(1,3-dithian-2-yl)cyclopent-3-ene-1-carboxylic acid (CID 22788690) is (1S,2R)-2-(1,3-dithian-2-yl)cyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,2R)-2-(1,3-dithian-2-yl)cyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,2R)-2-(1,3-dithian-2-yl)cyclopent-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=C[C@H]1C1SCCCS1.
What is the InChIKey of (1S,2R)-2-(1,3-dithian-2-yl)cyclopent-3-ene-1-carboxylic acid?
The InChIKey is VLNICYLWXZJJFP-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H14O2S2/c11-9(12)7-3-1-4-8(7)10-13-5-2-6-14-10/h1,4,7-8,10H,2-3,5-6H2,(H,11,12)/t7-,8+/m0/s1.
What are the key properties of (1S,2R)-2-(1,3-dithian-2-yl)cyclopent-3-ene-1-carboxylic acid?
(1S,2R)-2-(1,3-dithian-2-yl)cyclopent-3-ene-1-carboxylic acid has a molecular weight of 230.35 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-(1,3-dithian-2-yl)cyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 22788690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).