2-(1,1-dioxothiolan-3-yl)acetic acid

C6H10O4S — CID 654641

IUPAC2-(1,1-dioxothiolan-3-yl)acetic acid
SMILESO=C(O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C6H10O4S/c7-6(8)3-5-1-2-11(9,10)4-5/h5H,1-4H2,(H,7,8)
InChIKeyBWWAVFYRWZYKFE-UHFFFAOYSA-N
MW178.21 g/mol
LogP-0.10
Rot. Bonds2

About 2-(1,1-dioxothiolan-3-yl)acetic acid

2-(1,1-dioxothiolan-3-yl)acetic acid (PubChem CID 654641) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)acetic acid
PubChem CID654641
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name2-(1,1-dioxothiolan-3-yl)acetic acid
SMILESO=C(O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C6H10O4S/c7-6(8)3-5-1-2-11(9,10)4-5/h5H,1-4H2,(H,7,8)
InChIKeyBWWAVFYRWZYKFE-UHFFFAOYSA-N
XLogP-0.10
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)acetic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)acetic acid (CID 654641) is 2-(1,1-dioxothiolan-3-yl)acetic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)acetic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)acetic acid is O=C(O)CC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)acetic acid?
The InChIKey is BWWAVFYRWZYKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S/c7-6(8)3-5-1-2-11(9,10)4-5/h5H,1-4H2,(H,7,8).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)acetic acid?
2-(1,1-dioxothiolan-3-yl)acetic acid has a molecular weight of 178.21 g/mol, XLogP of -0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)acetic acid is sourced from PubChem (CID 654641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).