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

C8H12O6S — CID 3786656

IUPAC2-[4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CC1CC(=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)
InChIKeyCRCJOBAWARYSAS-UHFFFAOYSA-N
MW236.24 g/mol
LogP-0.40
Rot. Bonds4

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

2-[4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid (PubChem CID 3786656) has the molecular formula C8H12O6S and a molecular weight of 236.24 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid
PubChem CID3786656
Molecular FormulaC8H12O6S
Molecular Weight236.24 g/mol
Exact Mass236.04
IUPAC Name2-[4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CC1CC(=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)
InChIKeyCRCJOBAWARYSAS-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid (CID 3786656) is 2-[4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-[4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid?
The InChIKey is CRCJOBAWARYSAS-UHFFFAOYSA-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).
What are the key properties of 2-[4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid?
2-[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-[4-(carboxymethyl)-1,1-dioxothiolan-3-yl]acetic acid is sourced from PubChem (CID 3786656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).