2-(2-phenylsulfanylethyl)thiolane-2-carboxylic acid

C13H16O2S2 — CID 83173588

IUPAC2-(2-phenylsulfanylethyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1(CCSc2ccccc2)CCCS1
InChIInChI=1S/C13H16O2S2/c14-12(15)13(7-4-9-17-13)8-10-16-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,14,15)
InChIKeySWWVYRGRPGVORV-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.52
Rot. Bonds5

About 2-(2-phenylsulfanylethyl)thiolane-2-carboxylic acid

2-(2-phenylsulfanylethyl)thiolane-2-carboxylic acid (PubChem CID 83173588) has the molecular formula C13H16O2S2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 2-(2-phenylsulfanylethyl)thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-phenylsulfanylethyl)thiolane-2-carboxylic acid
PubChem CID83173588
Molecular FormulaC13H16O2S2
Molecular Weight268.40 g/mol
Exact Mass268.06
IUPAC Name2-(2-phenylsulfanylethyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1(CCSc2ccccc2)CCCS1
InChIInChI=1S/C13H16O2S2/c14-12(15)13(7-4-9-17-13)8-10-16-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,14,15)
InChIKeySWWVYRGRPGVORV-UHFFFAOYSA-N
XLogP3.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-phenylsulfanylethyl)thiolan-2-yl]methanamine
CID 83173206
2-(2-hydroxy-2-phenylpropyl)thiolane-2-carboxylic acid
CID 83174314
2-(2-pyridin-4-ylethyl)thiolane-2-carboxylic acid
CID 83174226
1-[1-(2-phenylsulfanylethyl)cyclopropyl]ethanone
CID 106797333
2-(2-pyridin-3-ylethyl)thiolane-2-carboxylic acid
CID 83174393
2-[(2,6-dimethylphenyl)methyl]thiolane-2-carboxylic acid
CID 83174391
[1-(2-phenylsulfanylethyl)cyclohexyl]methanol
CID 79223958
2-[(4-bromophenyl)methyl]thiolane-2-carboxylic acid
CID 83173591
2-[1-(bromomethyl)cyclopentyl]ethylsulfanylbenzene
CID 79223410
1-(2-phenylsulfanylethyl)-4-propylpiperidine-4-carboxylic acid
CID 79228801
[1-(2-phenylsulfanylethyl)cyclopropyl]methanamine
CID 79229107
1-(3-phenylsulfanylpropanoylamino)cyclopropane-1-carboxylic acid
CID 65453250

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylsulfanylethyl)thiolane-2-carboxylic acid?
The IUPAC name of 2-(2-phenylsulfanylethyl)thiolane-2-carboxylic acid (CID 83173588) is 2-(2-phenylsulfanylethyl)thiolane-2-carboxylic acid.
What is the SMILES notation for 2-(2-phenylsulfanylethyl)thiolane-2-carboxylic acid?
The canonical SMILES for 2-(2-phenylsulfanylethyl)thiolane-2-carboxylic acid is O=C(O)C1(CCSc2ccccc2)CCCS1.
What is the InChIKey of 2-(2-phenylsulfanylethyl)thiolane-2-carboxylic acid?
The InChIKey is SWWVYRGRPGVORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S2/c14-12(15)13(7-4-9-17-13)8-10-16-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,14,15).
What are the key properties of 2-(2-phenylsulfanylethyl)thiolane-2-carboxylic acid?
2-(2-phenylsulfanylethyl)thiolane-2-carboxylic acid has a molecular weight of 268.40 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylsulfanylethyl)thiolane-2-carboxylic acid is sourced from PubChem (CID 83173588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).