4-(2-sulfanylethyl)thiolane-2-carboxylic acid

C7H12O2S2 — CID 174276069

IUPAC4-(2-sulfanylethyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1CC(CCS)CS1
InChIInChI=1S/C7H12O2S2/c8-7(9)6-3-5(1-2-10)4-11-6/h5-6,10H,1-4H2,(H,8,9)
InChIKeyUUTRYFDPTYABNS-UHFFFAOYSA-N
MW192.30 g/mol
LogP1.51
Rot. Bonds3

About 4-(2-sulfanylethyl)thiolane-2-carboxylic acid

4-(2-sulfanylethyl)thiolane-2-carboxylic acid (PubChem CID 174276069) has the molecular formula C7H12O2S2 and a molecular weight of 192.30 g/mol. Its IUPAC name is 4-(2-sulfanylethyl)thiolane-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-sulfanylethyl)thiolane-2-carboxylic acid
PubChem CID174276069
Molecular FormulaC7H12O2S2
Molecular Weight192.30 g/mol
Exact Mass192.03
IUPAC Name4-(2-sulfanylethyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1CC(CCS)CS1
InChIInChI=1S/C7H12O2S2/c8-7(9)6-3-5(1-2-10)4-11-6/h5-6,10H,1-4H2,(H,8,9)
InChIKeyUUTRYFDPTYABNS-UHFFFAOYSA-N
XLogP1.51
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R,4R)-4-aminothiolane-2-carboxylic acid
CID 96636367
(2S,4S)-4-aminothiolane-2-carboxylic acid;hydrochloride
CID 122513295
(2R,4R)-4-(prop-2-enoxycarbonylamino)thiolane-2-carboxylic acid
CID 178194587
2-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 154362128
2-oxo-1,3-dithiolane-4-carboxylic acid
CID 13402514
(2S,4S)-4-[[(1R,5S)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]thiolane-2-carboxylic acid
CID 154870787
(2S,4S)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]thiolane-2-carboxylic acid
CID 167932492
1,3-thiazolidine-5-carboxylic acid
CID 14344103
(2S,4S)-4-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]thiolane-2-carboxylic acid
CID 166284837
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3,6,7-tetracarboxylic acid
CID 67173351
(4R)-2-ethoxycarbonyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid
CID 24749364
(2R,5R)-5-hydroxy-1,3-oxathiolane-2-carboxylic acid
CID 10176213

Frequently Asked Questions

What is the IUPAC name of 4-(2-sulfanylethyl)thiolane-2-carboxylic acid?
The IUPAC name of 4-(2-sulfanylethyl)thiolane-2-carboxylic acid (CID 174276069) is 4-(2-sulfanylethyl)thiolane-2-carboxylic acid.
What is the SMILES notation for 4-(2-sulfanylethyl)thiolane-2-carboxylic acid?
The canonical SMILES for 4-(2-sulfanylethyl)thiolane-2-carboxylic acid is O=C(O)C1CC(CCS)CS1.
What is the InChIKey of 4-(2-sulfanylethyl)thiolane-2-carboxylic acid?
The InChIKey is UUTRYFDPTYABNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S2/c8-7(9)6-3-5(1-2-10)4-11-6/h5-6,10H,1-4H2,(H,8,9).
What are the key properties of 4-(2-sulfanylethyl)thiolane-2-carboxylic acid?
4-(2-sulfanylethyl)thiolane-2-carboxylic acid has a molecular weight of 192.30 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-sulfanylethyl)thiolane-2-carboxylic acid is sourced from PubChem (CID 174276069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).