3-(1,1-dioxothiolan-3-yl)sulfonylbutanoic acid

C8H14O6S2 — CID 66116145

IUPAC3-(1,1-dioxothiolan-3-yl)sulfonylbutanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H14O6S2/c1-6(4-8(9)10)16(13,14)7-2-3-15(11,12)5-7/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyXXJXOPMESCZLFE-UHFFFAOYSA-N
MW270.33 g/mol
LogP-0.55
Rot. Bonds4

About 3-(1,1-dioxothiolan-3-yl)sulfonylbutanoic acid

3-(1,1-dioxothiolan-3-yl)sulfonylbutanoic acid (PubChem CID 66116145) has the molecular formula C8H14O6S2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)sulfonylbutanoic acid.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)sulfonylbutanoic acid
PubChem CID66116145
Molecular FormulaC8H14O6S2
Molecular Weight270.33 g/mol
Exact Mass270.02
IUPAC Name3-(1,1-dioxothiolan-3-yl)sulfonylbutanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H14O6S2/c1-6(4-8(9)10)16(13,14)7-2-3-15(11,12)5-7/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyXXJXOPMESCZLFE-UHFFFAOYSA-N
XLogP-0.55
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1,1-dioxothiolan-3-yl)sulfonylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,1-dioxothiolan-3-yl)sulfonylpropanoic acid
CID 61057238
2-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoic acid
CID 81227757
3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]butanoic acid
CID 62827612
2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-methylpentanoic acid
CID 43351320
methyl 3-(1,1-dioxothiolan-3-yl)sulfonyl-2-methylpropanoate
CID 66116046
N-[(2S)-2-hydroxypropyl]-1,1-dioxothiolane-3-sulfonamide
CID 83058487
3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfonyl)butanoic acid
CID 79906037
1,1-dioxo-N-propan-2-ylthiolane-3-sulfonamide
CID 43827643
3-(2,6-dioxaspiro[4.5]decan-9-ylsulfonyl)butanoic acid
CID 79905814
methyl 2-[(1,1-dioxothiolan-3-yl)sulfonyl-propan-2-ylamino]acetate
CID 55005731
2-[1-[(1,1-dioxothiolan-3-yl)sulfonylmethyl]cyclopropyl]acetic acid
CID 65444128
(2S)-2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 61145252

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)sulfonylbutanoic acid?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)sulfonylbutanoic acid (CID 66116145) is 3-(1,1-dioxothiolan-3-yl)sulfonylbutanoic acid.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)sulfonylbutanoic acid?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)sulfonylbutanoic acid is CC(CC(=O)O)S(=O)(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)sulfonylbutanoic acid?
The InChIKey is XXJXOPMESCZLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6S2/c1-6(4-8(9)10)16(13,14)7-2-3-15(11,12)5-7/h6-7H,2-5H2,1H3,(H,9,10).
What are the key properties of 3-(1,1-dioxothiolan-3-yl)sulfonylbutanoic acid?
3-(1,1-dioxothiolan-3-yl)sulfonylbutanoic acid has a molecular weight of 270.33 g/mol, XLogP of -0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)sulfonylbutanoic acid is sourced from PubChem (CID 66116145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).