2-(1,1,3-trioxothian-4-yl)acetic acid

C7H10O5S — CID 82396056

IUPAC2-(1,1,3-trioxothian-4-yl)acetic acid
SMILESO=C(O)CC1CCS(=O)(=O)CC1=O
InChIInChI=1S/C7H10O5S/c8-6-4-13(11,12)2-1-5(6)3-7(9)10/h5H,1-4H2,(H,9,10)
InChIKeyASMGXKDTLFJBJV-UHFFFAOYSA-N
MW206.22 g/mol
LogP-0.54
Rot. Bonds2

About 2-(1,1,3-trioxothian-4-yl)acetic acid

2-(1,1,3-trioxothian-4-yl)acetic acid (PubChem CID 82396056) has the molecular formula C7H10O5S and a molecular weight of 206.22 g/mol. Its IUPAC name is 2-(1,1,3-trioxothian-4-yl)acetic acid.

Molecular Properties

Compound Name2-(1,1,3-trioxothian-4-yl)acetic acid
PubChem CID82396056
Molecular FormulaC7H10O5S
Molecular Weight206.22 g/mol
Exact Mass206.02
IUPAC Name2-(1,1,3-trioxothian-4-yl)acetic acid
SMILESO=C(O)CC1CCS(=O)(=O)CC1=O
InChIInChI=1S/C7H10O5S/c8-6-4-13(11,12)2-1-5(6)3-7(9)10/h5H,1-4H2,(H,9,10)
InChIKeyASMGXKDTLFJBJV-UHFFFAOYSA-N
XLogP-0.54
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-1,1-dioxothian-3-one
CID 82410430
2-[(1S,4E)-8-oxocyclooct-4-en-1-yl]acetic acid
CID 169300305
tert-butyl N-[(4S)-1,1,3-trioxothian-4-yl]carbamate
CID 11807521
1,1,3-trioxothiane-4-carbonitrile
CID 82411676
2-[(1R)-2-methylidene-3-oxocyclopentyl]acetic acid
CID 132555561
2-[(1R,2S)-2-(carboxymethyl)cyclobutyl]acetic acid
CID 11401026
2-[(2S)-4-oxoazetidin-2-yl]acetic acid
CID 12795461
2-[3-(2-methylprop-2-enyl)-2-oxocyclohexyl]acetic acid
CID 68703679
2-[(5R)-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl]acetic acid
CID 93493359
2-[2-methylidene-3-(2-oxoethyl)cyclopentyl]acetic acid
CID 122443590
2-(2-methyl-1,1-dioxothiolan-3-yl)acetic acid
CID 82402699
2-[(3R)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 95970256

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,3-trioxothian-4-yl)acetic acid?
The IUPAC name of 2-(1,1,3-trioxothian-4-yl)acetic acid (CID 82396056) is 2-(1,1,3-trioxothian-4-yl)acetic acid.
What is the SMILES notation for 2-(1,1,3-trioxothian-4-yl)acetic acid?
The canonical SMILES for 2-(1,1,3-trioxothian-4-yl)acetic acid is O=C(O)CC1CCS(=O)(=O)CC1=O.
What is the InChIKey of 2-(1,1,3-trioxothian-4-yl)acetic acid?
The InChIKey is ASMGXKDTLFJBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5S/c8-6-4-13(11,12)2-1-5(6)3-7(9)10/h5H,1-4H2,(H,9,10).
What are the key properties of 2-(1,1,3-trioxothian-4-yl)acetic acid?
2-(1,1,3-trioxothian-4-yl)acetic acid has a molecular weight of 206.22 g/mol, XLogP of -0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,3-trioxothian-4-yl)acetic acid is sourced from PubChem (CID 82396056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).