2-[(3S,4R)-4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid

C8H12O6S — CID 1398080

IUPAC2-[(3S,4R)-4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CS(=O)(=O)C[C@@H]1CC(=O)O
InChIInChI=1S/C8H12O6S/c9-7(10)1-5-3-15(13,14)4-6(5)2-8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+
InChIKeyCRCJOBAWARYSAS-OLQVQODUSA-N
MW236.24 g/mol
LogP-0.40
Rot. Bonds4

About 2-[(3S,4R)-4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid

2-[(3S,4R)-4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid (PubChem CID 1398080) has the molecular formula C8H12O6S and a molecular weight of 236.24 g/mol. Its IUPAC name is 2-[(3S,4R)-4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid
PubChem CID1398080
Molecular FormulaC8H12O6S
Molecular Weight236.24 g/mol
Exact Mass236.04
IUPAC Name2-[(3S,4R)-4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CS(=O)(=O)C[C@@H]1CC(=O)O
InChIInChI=1S/C8H12O6S/c9-7(10)1-5-3-15(13,14)4-6(5)2-8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+
InChIKeyCRCJOBAWARYSAS-OLQVQODUSA-N
XLogP-0.40
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,1-Dioxo-1lambda6-thiolan-3-yl)acetic acid
CID 654641
2-(1,1-Dioxo-1lambda6-thiolan-2-yl)acetic acid
CID 15633678
2-Methyltetrahydrothiophene-2-carboxylic acid 1,1-dioxide
CID 18467934
6,6-Dioxo-6lambda6-thiaspiro[2.5]octane-1-carboxylic acid
CID 62389917
2-Methanesulfonylcyclopentane-1-carboxylic acid
CID 65046974
3-Methanesulfonylcyclopentane-1-carboxylic acid
CID 84719929
2,2-Dimethyl-1,1-dioxo-1lambda6-thiolane-3-carboxylic acid
CID 137964721
5,5-Dioxo-5lambda6-thiaspiro(2.4)heptane-7-carboxylic acid
CID 146049825
8-Fluoro-6,6-dioxo-6lambda6-thiaspiro(3.4)octane-8-carboxylic acid
CID 155819629
1-Methanesulfonylcyclopentane-1-carboxylic acid
CID 47002648
(2R,5S)-1,1-dioxothiolane-2,5-dicarboxylic acid
CID 66591257
(1R,5S,6R,7S)-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
CID 139060519

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4R)-4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid (CID 1398080) is 2-[(3S,4R)-4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4R)-4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4R)-4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid is O=C(O)C[C@@H]1CS(=O)(=O)C[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(3S,4R)-4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid?
The InChIKey is CRCJOBAWARYSAS-OLQVQODUSA-N. The full InChI is InChI=1S/C8H12O6S/c9-7(10)1-5-3-15(13,14)4-6(5)2-8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+.
What are the key properties of 2-[(3S,4R)-4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid?
2-[(3S,4R)-4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid has a molecular weight of 236.24 g/mol, XLogP of -0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid is sourced from PubChem (CID 1398080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).