3-phenylsulfanylthiolane-3-carboxylic acid

C11H12O2S2 — CID 82236617

IUPAC3-phenylsulfanylthiolane-3-carboxylic acid
SMILESO=C(O)C1(Sc2ccccc2)CCSC1
InChIInChI=1S/C11H12O2S2/c12-10(13)11(6-7-14-8-11)15-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)
InChIKeyNXOXVUNUJWKMEA-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.74
Rot. Bonds3

About 3-phenylsulfanylthiolane-3-carboxylic acid

3-phenylsulfanylthiolane-3-carboxylic acid (PubChem CID 82236617) has the molecular formula C11H12O2S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 3-phenylsulfanylthiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-phenylsulfanylthiolane-3-carboxylic acid
PubChem CID82236617
Molecular FormulaC11H12O2S2
Molecular Weight240.35 g/mol
Exact Mass240.03
IUPAC Name3-phenylsulfanylthiolane-3-carboxylic acid
SMILESO=C(O)C1(Sc2ccccc2)CCSC1
InChIInChI=1S/C11H12O2S2/c12-10(13)11(6-7-14-8-11)15-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)
InChIKeyNXOXVUNUJWKMEA-UHFFFAOYSA-N
XLogP2.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanylthiolane-3-carboxylic acid?
The IUPAC name of 3-phenylsulfanylthiolane-3-carboxylic acid (CID 82236617) is 3-phenylsulfanylthiolane-3-carboxylic acid.
What is the SMILES notation for 3-phenylsulfanylthiolane-3-carboxylic acid?
The canonical SMILES for 3-phenylsulfanylthiolane-3-carboxylic acid is O=C(O)C1(Sc2ccccc2)CCSC1.
What is the InChIKey of 3-phenylsulfanylthiolane-3-carboxylic acid?
The InChIKey is NXOXVUNUJWKMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S2/c12-10(13)11(6-7-14-8-11)15-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13).
What are the key properties of 3-phenylsulfanylthiolane-3-carboxylic acid?
3-phenylsulfanylthiolane-3-carboxylic acid has a molecular weight of 240.35 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanylthiolane-3-carboxylic acid is sourced from PubChem (CID 82236617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).