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

C9H14O6S — CID 117168370

IUPAC2-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid
SMILESO=C(O)CC1COC(C2CCS(=O)(=O)C2)O1
InChIInChI=1S/C9H14O6S/c10-8(11)3-7-4-14-9(15-7)6-1-2-16(12,13)5-6/h6-7,9H,1-5H2,(H,10,11)
InChIKeyZIZGMXXIRNUVNL-UHFFFAOYSA-N
MW250.27 g/mol
LogP-0.36
Rot. Bonds3

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

2-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid (PubChem CID 117168370) has the molecular formula C9H14O6S and a molecular weight of 250.27 g/mol. Its IUPAC name is 2-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid
PubChem CID117168370
Molecular FormulaC9H14O6S
Molecular Weight250.27 g/mol
Exact Mass250.05
IUPAC Name2-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid
SMILESO=C(O)CC1COC(C2CCS(=O)(=O)C2)O1
InChIInChI=1S/C9H14O6S/c10-8(11)3-7-4-14-9(15-7)6-1-2-16(12,13)5-6/h6-7,9H,1-5H2,(H,10,11)
InChIKeyZIZGMXXIRNUVNL-UHFFFAOYSA-N
XLogP-0.36
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-Dioxothiolan-3-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094419
2-[(1,1-Dioxothiolan-3-yl)methyl]-1,3-dioxolane-4-carboxylic acid
CID 115094460
Methyl 2-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]acetate
CID 117168371
2-[2-(1,1-Dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117168372
Methyl 2-[2-(1,1-dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetate
CID 117168373
2-[2-(Thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168374
3-[2-(1,1-Dioxothiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168410
2-[2-(1,1-Dioxothian-4-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168468
2-[2-(1,1-Dioxothian-4-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117168470
2-[2-[(1,1-Dioxothiolan-3-yl)methyl]-1,3-dioxolan-4-yl]acetic acid
CID 117168566
Methyl 2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-dioxolan-4-yl]acetate
CID 117168567
2-[2-[(1,1-Dioxothiolan-3-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117168568

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid (CID 117168370) is 2-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid is O=C(O)CC1COC(C2CCS(=O)(=O)C2)O1.
What is the InChIKey of 2-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is ZIZGMXXIRNUVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6S/c10-8(11)3-7-4-14-9(15-7)6-1-2-16(12,13)5-6/h6-7,9H,1-5H2,(H,10,11).
What are the key properties of 2-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid?
2-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 250.27 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 117168370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).