2-(1,1-dioxothian-3-ylidene)acetic acid

C7H10O4S — CID 77012942

IUPAC2-(1,1-dioxothian-3-ylidene)acetic acid
SMILESO=C(O)C=C1CCCS(=O)(=O)C1
InChIInChI=1S/C7H10O4S/c8-7(9)4-6-2-1-3-12(10,11)5-6/h4H,1-3,5H2,(H,8,9)
InChIKeyMHGUCEKDNYXSIF-UHFFFAOYSA-N
MW190.22 g/mol
LogP0.21
Rot. Bonds1

About 2-(1,1-dioxothian-3-ylidene)acetic acid

2-(1,1-dioxothian-3-ylidene)acetic acid (PubChem CID 77012942) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is 2-(1,1-dioxothian-3-ylidene)acetic acid.

Molecular Properties

Compound Name2-(1,1-dioxothian-3-ylidene)acetic acid
PubChem CID77012942
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Name2-(1,1-dioxothian-3-ylidene)acetic acid
SMILESO=C(O)C=C1CCCS(=O)(=O)C1
InChIInChI=1S/C7H10O4S/c8-7(9)4-6-2-1-3-12(10,11)5-6/h4H,1-3,5H2,(H,8,9)
InChIKeyMHGUCEKDNYXSIF-UHFFFAOYSA-N
XLogP0.21
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-3-ylidene)acetic acid?
The IUPAC name of 2-(1,1-dioxothian-3-ylidene)acetic acid (CID 77012942) is 2-(1,1-dioxothian-3-ylidene)acetic acid.
What is the SMILES notation for 2-(1,1-dioxothian-3-ylidene)acetic acid?
The canonical SMILES for 2-(1,1-dioxothian-3-ylidene)acetic acid is O=C(O)C=C1CCCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothian-3-ylidene)acetic acid?
The InChIKey is MHGUCEKDNYXSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S/c8-7(9)4-6-2-1-3-12(10,11)5-6/h4H,1-3,5H2,(H,8,9).
What are the key properties of 2-(1,1-dioxothian-3-ylidene)acetic acid?
2-(1,1-dioxothian-3-ylidene)acetic acid has a molecular weight of 190.22 g/mol, XLogP of 0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-3-ylidene)acetic acid is sourced from PubChem (CID 77012942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).